Molecule SMILES: CC1CC(CO)OC=N1
Rotational constants A, B, C (GHz): 3.61521, 1.02874, 0.84084
Dipole moment mu (Debye): 1.1193
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1381.9332
Zero-point vibrational energy (Hartree): 0.171709
Internal energy at 0 K (Hartree): -440.303172
Internal energy at 298.15 K (Hartree): -440.294226
Enthalpy at 298.15 K (Hartree): -440.293282
Free energy at 298.15 K (Hartree): -440.336958
Heat capacity at 298.15 K (cal/mol K): 33.576
Atomization energy at 0 K (kcal/mol): -1886.6171036621
Atomization energy at 298.15 K (kcal/mol): -1898.778228082
Atomization enthalpy at 298.15 K (kcal/mol): -1910.040132105
Atomization free energy at 298.15 K (kcal/mol): -1751.313613082