Molecule SMILES: C1OCC1N1C2CC1C2
Rotational constants A, B, C (GHz): 4.37125, 1.10558, 1.02201
Dipole moment mu (Debye): 2.3823
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1215.5945
Zero-point vibrational energy (Hartree): 0.172112
Internal energy at 0 K (Hartree): -403.035101
Internal energy at 298.15 K (Hartree): -403.027533
Enthalpy at 298.15 K (Hartree): -403.026589
Free energy at 298.15 K (Hartree): -403.067633
Heat capacity at 298.15 K (cal/mol K): 29.702
Atomization energy at 0 K (kcal/mol): -1855.075991286
Atomization energy at 298.15 K (kcal/mol): -1868.102450617
Atomization enthalpy at 298.15 K (kcal/mol): -1879.36435464
Atomization free energy at 298.15 K (kcal/mol): -1719.2416280921