Molecule SMILES: CC1NC11CC(C)C1O
Rotational constants A, B, C (GHz): 2.34237, 1.29301, 1.15245
Dipole moment mu (Debye): 1.4758
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1230.5245
Zero-point vibrational energy (Hartree): 0.193291
Internal energy at 0 K (Hartree): -404.319293
Internal energy at 298.15 K (Hartree): -404.3096
Enthalpy at 298.15 K (Hartree): -404.308656
Free energy at 298.15 K (Hartree): -404.353514
Heat capacity at 298.15 K (cal/mol K): 36.991
Atomization energy at 0 K (kcal/mol): -2033.0664091001
Atomization energy at 298.15 K (kcal/mol): -2046.5365172941
Atomization enthalpy at 298.15 K (kcal/mol): -2058.984413327
Atomization free energy at 298.15 K (kcal/mol): -1884.9209468351