Molecule SMILES: CC1C2C3N1C(C)C23O
Rotational constants A, B, C (GHz): 2.60722, 1.59313, 1.2078
Dipole moment mu (Debye): 2.1456
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1102.8945
Zero-point vibrational energy (Hartree): 0.169994
Internal energy at 0 K (Hartree): -403.072472
Internal energy at 298.15 K (Hartree): -403.063889
Enthalpy at 298.15 K (Hartree): -403.062944
Free energy at 298.15 K (Hartree): -403.104947
Heat capacity at 298.15 K (cal/mol K): 33.933
Atomization energy at 0 K (kcal/mol): -1878.526630125
Atomization energy at 298.15 K (kcal/mol): -1890.9161678211
Atomization enthalpy at 298.15 K (kcal/mol): -1902.177444335
Atomization free energy at 298.15 K (kcal/mol): -1742.656498918