Molecule SMILES: COC1C2CN2CC1O
Rotational constants A, B, C (GHz): 2.48223, 1.58842, 1.13193
Dipole moment mu (Debye): 1.4969
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1124.8057
Zero-point vibrational energy (Hartree): 0.171148
Internal energy at 0 K (Hartree): -440.239357
Internal energy at 298.15 K (Hartree): -440.23053
Enthalpy at 298.15 K (Hartree): -440.229586
Free energy at 298.15 K (Hartree): -440.272783
Heat capacity at 298.15 K (cal/mol K): 33.287
Atomization energy at 0 K (kcal/mol): -1846.572616827
Atomization energy at 298.15 K (kcal/mol): -1858.808414818
Atomization enthalpy at 298.15 K (kcal/mol): -1870.070318841
Atomization free energy at 298.15 K (kcal/mol): -1711.0432230071