Molecule SMILES: CC(C#CC=O)N1CC1
Rotational constants A, B, C (GHz): 3.20514, 0.77223, 0.64614
Dipole moment mu (Debye): 4.1425
Isotropic polarizability alpha (Bohr^3): 85.1
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1699.8403
Zero-point vibrational energy (Hartree): 0.144851
Internal energy at 0 K (Hartree): -401.890787
Internal energy at 298.15 K (Hartree): -401.880921
Enthalpy at 298.15 K (Hartree): -401.879977
Free energy at 298.15 K (Hartree): -401.927323
Heat capacity at 298.15 K (cal/mol K): 33.992
Atomization energy at 0 K (kcal/mol): -1764.8602773741
Atomization energy at 298.15 K (kcal/mol): -1774.6676155351
Atomization enthalpy at 298.15 K (kcal/mol): -1784.743527548
Atomization free energy at 298.15 K (kcal/mol): -1644.9094219881