Molecule SMILES: CC(C#C)C1CN1C=O
Rotational constants A, B, C (GHz): 2.1673, 1.39759, 1.15186
Dipole moment mu (Debye): 3.867
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1161.4122
Zero-point vibrational energy (Hartree): 0.145064
Internal energy at 0 K (Hartree): -401.906483
Internal energy at 298.15 K (Hartree): -401.896961
Enthalpy at 298.15 K (Hartree): -401.896017
Free energy at 298.15 K (Hartree): -401.941042
Heat capacity at 298.15 K (cal/mol K): 34.384
Atomization energy at 0 K (kcal/mol): -1774.709658638
Atomization energy at 298.15 K (kcal/mol): -1784.7328598951
Atomization enthalpy at 298.15 K (kcal/mol): -1794.808771908
Atomization free energy at 298.15 K (kcal/mol): -1653.5182179591