Molecule SMILES: OC1(CC1)C1COC=N1
Rotational constants A, B, C (GHz): 3.64555, 1.1912, 1.13768
Dipole moment mu (Debye): 0.9187
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1131.2454
Zero-point vibrational energy (Hartree): 0.148489
Internal energy at 0 K (Hartree): -439.080977
Internal energy at 298.15 K (Hartree): -439.072875
Enthalpy at 298.15 K (Hartree): -439.071931
Free energy at 298.15 K (Hartree): -439.114032
Heat capacity at 298.15 K (cal/mol K): 30.798
Atomization energy at 0 K (kcal/mol): -1747.5303613211
Atomization energy at 298.15 K (kcal/mol): -1758.4439978491
Atomization enthalpy at 298.15 K (kcal/mol): -1768.519909862
Atomization free energy at 298.15 K (kcal/mol): -1625.139123434