Molecule SMILES: CC1C(=N)OC1(C)C=O
Rotational constants A, B, C (GHz): 2.29546, 1.3241, 1.21833
Dipole moment mu (Debye): 2.6164
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1146.1205
Zero-point vibrational energy (Hartree): 0.144698
Internal energy at 0 K (Hartree): -439.101738
Internal energy at 298.15 K (Hartree): -439.092237
Enthalpy at 298.15 K (Hartree): -439.091293
Free energy at 298.15 K (Hartree): -439.136449
Heat capacity at 298.15 K (cal/mol K): 34.121
Atomization energy at 0 K (kcal/mol): -1760.5580756701
Atomization energy at 298.15 K (kcal/mol): -1770.593827107
Atomization enthalpy at 298.15 K (kcal/mol): -1780.66973912
Atomization free energy at 298.15 K (kcal/mol): -1639.205992687