Molecule SMILES: CC1CC(OC=N1)C=O
Rotational constants A, B, C (GHz): 2.71358, 1.35671, 1.19175
Dipole moment mu (Debye): 3.461
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1117.5733
Zero-point vibrational energy (Hartree): 0.147379
Internal energy at 0 K (Hartree): -439.108793
Internal energy at 298.15 K (Hartree): -439.100339
Enthalpy at 298.15 K (Hartree): -439.099394
Free energy at 298.15 K (Hartree): -439.142246
Heat capacity at 298.15 K (cal/mol K): 31.13
Atomization energy at 0 K (kcal/mol): -1764.9851516651
Atomization energy at 298.15 K (kcal/mol): -1775.677905025
Atomization enthalpy at 298.15 K (kcal/mol): -1785.7531895291
Atomization free energy at 298.15 K (kcal/mol): -1642.84366236