Molecule SMILES: CC1CC2NC12CCO
Rotational constants A, B, C (GHz): 2.91594, 1.00398, 0.86378
Dipole moment mu (Debye): 0.7117
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1428.0135
Zero-point vibrational energy (Hartree): 0.193748
Internal energy at 0 K (Hartree): -404.303531
Internal energy at 298.15 K (Hartree): -404.293852
Enthalpy at 298.15 K (Hartree): -404.292908
Free energy at 298.15 K (Hartree): -404.338263
Heat capacity at 298.15 K (cal/mol K): 36.234
Atomization energy at 0 K (kcal/mol): -2023.1756122421
Atomization energy at 298.15 K (kcal/mol): -2036.6545055621
Atomization enthalpy at 298.15 K (kcal/mol): -2049.102401595
Atomization free energy at 298.15 K (kcal/mol): -1875.350807076