Molecule SMILES: CCC1CC(O)C2NC12
Rotational constants A, B, C (GHz): 2.9148, 1.14575, 0.93818
Dipole moment mu (Debye): 2.2981
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1334.1502
Zero-point vibrational energy (Hartree): 0.19584
Internal energy at 0 K (Hartree): -404.340465
Internal energy at 298.15 K (Hartree): -404.331557
Enthalpy at 298.15 K (Hartree): -404.330613
Free energy at 298.15 K (Hartree): -404.374109
Heat capacity at 298.15 K (cal/mol K): 34.662
Atomization energy at 0 K (kcal/mol): -2046.3520296481
Atomization energy at 298.15 K (kcal/mol): -2060.314732407
Atomization enthalpy at 298.15 K (kcal/mol): -2072.76262844
Atomization free energy at 298.15 K (kcal/mol): -1897.84449469