Molecule SMILES: COC12CC1C1NC1C2
Rotational constants A, B, C (GHz): 3.8273, 1.26664, 1.13322
Dipole moment mu (Debye): 1.0938
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1141.0211
Zero-point vibrational energy (Hartree): 0.172042
Internal energy at 0 K (Hartree): -403.103416
Internal energy at 298.15 K (Hartree): -403.095441
Enthalpy at 298.15 K (Hartree): -403.094497
Free energy at 298.15 K (Hartree): -403.135687
Heat capacity at 298.15 K (cal/mol K): 31.764
Atomization energy at 0 K (kcal/mol): -1897.944268621
Atomization energy at 298.15 K (kcal/mol): -1910.715331789
Atomization enthalpy at 298.15 K (kcal/mol): -1921.977235812
Atomization free energy at 298.15 K (kcal/mol): -1761.9461255781