Molecule SMILES: CC1CC2NC2(C)CO1
Rotational constants A, B, C (GHz): 3.30742, 1.23757, 1.05743
Dipole moment mu (Debye): 2.5508
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1242.7515
Zero-point vibrational energy (Hartree): 0.195079
Internal energy at 0 K (Hartree): -404.341998
Internal energy at 298.15 K (Hartree): -404.333194
Enthalpy at 298.15 K (Hartree): -404.33225
Free energy at 298.15 K (Hartree): -404.374931
Heat capacity at 298.15 K (cal/mol K): 34.729
Atomization energy at 0 K (kcal/mol): -2047.314000945
Atomization energy at 298.15 K (kcal/mol): -2061.3419646401
Atomization enthalpy at 298.15 K (kcal/mol): -2073.789860673
Atomization free energy at 298.15 K (kcal/mol): -1898.360307088