Molecule SMILES: CC1(O)CC(=O)C=C1N
Rotational constants A, B, C (GHz): 2.58223, 1.40255, 1.1186
Dipole moment mu (Debye): 5.2186
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1128.1676
Zero-point vibrational energy (Hartree): 0.147268
Internal energy at 0 K (Hartree): -439.135888
Internal energy at 298.15 K (Hartree): -439.127034
Enthalpy at 298.15 K (Hartree): -439.12609
Free energy at 298.15 K (Hartree): -439.168877
Heat capacity at 298.15 K (cal/mol K): 34.571
Atomization energy at 0 K (kcal/mol): -1781.9875080201
Atomization energy at 298.15 K (kcal/mol): -1792.42925778
Atomization enthalpy at 298.15 K (kcal/mol): -1802.505169793
Atomization free energy at 298.15 K (kcal/mol): -1659.554854539