Molecule SMILES: CC1CC(NC1=O)C#C
Rotational constants A, B, C (GHz): 2.84966, 1.21503, 1.00903
Dipole moment mu (Debye): 3.2994
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1223.6987
Zero-point vibrational energy (Hartree): 0.147588
Internal energy at 0 K (Hartree): -401.967215
Internal energy at 298.15 K (Hartree): -401.958355
Enthalpy at 298.15 K (Hartree): -401.957411
Free energy at 298.15 K (Hartree): -402.000974
Heat capacity at 298.15 K (cal/mol K): 33.249
Atomization energy at 0 K (kcal/mol): -1812.819535226
Atomization energy at 298.15 K (kcal/mol): -1823.258147441
Atomization enthalpy at 298.15 K (kcal/mol): -1833.334059454
Atomization free energy at 298.15 K (kcal/mol): -1691.126087347