Molecule SMILES: C1CC1(C#CC(=O)N)O
Rotational constants A, B, C (GHz): 3.95263, 0.72952, 0.64909
Dipole moment mu (Debye): 3.0968
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1678.7687
Zero-point vibrational energy (Hartree): 0.122246
Internal energy at 0 K (Hartree): -437.867977
Internal energy at 298.15 K (Hartree): -437.858338
Enthalpy at 298.15 K (Hartree): -437.857394
Free energy at 298.15 K (Hartree): -437.903724
Heat capacity at 298.15 K (cal/mol K): 34.462
Atomization energy at 0 K (kcal/mol): -1614.213564235
Atomization energy at 298.15 K (kcal/mol): -1622.3856139421
Atomization enthalpy at 298.15 K (kcal/mol): -1631.275533945
Atomization free energy at 298.15 K (kcal/mol): -1506.882542348