Molecule SMILES: CC(=N)OC1CC1C=O
Rotational constants A, B, C (GHz): 2.49009, 1.11448, 0.92428
Dipole moment mu (Debye): 3.8596
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1324.2936
Zero-point vibrational energy (Hartree): 0.145075
Internal energy at 0 K (Hartree): -439.086598
Internal energy at 298.15 K (Hartree): -439.077164
Enthalpy at 298.15 K (Hartree): -439.07622
Free energy at 298.15 K (Hartree): -439.121844
Heat capacity at 298.15 K (cal/mol K): 33.573
Atomization energy at 0 K (kcal/mol): -1751.05758941
Atomization energy at 298.15 K (kcal/mol): -1761.13538395
Atomization enthalpy at 298.15 K (kcal/mol): -1771.211295963
Atomization free energy at 298.15 K (kcal/mol): -1630.041223742