Molecule SMILES: CC12NC1CCC2(C)O
Rotational constants A, B, C (GHz): 2.04922, 1.85119, 1.41334
Dipole moment mu (Debye): 0.4273
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1068.2883
Zero-point vibrational energy (Hartree): 0.193943
Internal energy at 0 K (Hartree): -404.350715
Internal energy at 298.15 K (Hartree): -404.341485
Enthalpy at 298.15 K (Hartree): -404.340541
Free energy at 298.15 K (Hartree): -404.383644
Heat capacity at 298.15 K (cal/mol K): 36.714
Atomization energy at 0 K (kcal/mol): -2052.783996898
Atomization energy at 298.15 K (kcal/mol): -2066.544641759
Atomization enthalpy at 298.15 K (kcal/mol): -2078.992537792
Atomization free energy at 298.15 K (kcal/mol): -1903.827793005