Molecule SMILES: CC1NC1C(C)(C)O
Rotational constants A, B, C (GHz): 3.04908, 1.56015, 1.40281
Dipole moment mu (Debye): 2.4895
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1030.9142
Zero-point vibrational energy (Hartree): 0.186463
Internal energy at 0 K (Hartree): -366.240648
Internal energy at 298.15 K (Hartree): -366.231008
Enthalpy at 298.15 K (Hartree): -366.230064
Free energy at 298.15 K (Hartree): -366.274326
Heat capacity at 298.15 K (cal/mol K): 36.302
Atomization energy at 0 K (kcal/mol): -1887.564014743
Atomization energy at 298.15 K (kcal/mol): -1900.178200661
Atomization enthalpy at 298.15 K (kcal/mol): -1912.033728198
Atomization free energy at 298.15 K (kcal/mol): -1748.204933496