Molecule SMILES: CC1NC1C1(C)OC1C
Rotational constants A, B, C (GHz): 2.17387, 1.40789, 1.12215
Dipole moment mu (Debye): 2.6972
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1236.73
Zero-point vibrational energy (Hartree): 0.191903
Internal energy at 0 K (Hartree): -404.314613
Internal energy at 298.15 K (Hartree): -404.304472
Enthalpy at 298.15 K (Hartree): -404.303528
Free energy at 298.15 K (Hartree): -404.35049
Heat capacity at 298.15 K (cal/mol K): 37.614
Atomization energy at 0 K (kcal/mol): -2030.12966698
Atomization energy at 298.15 K (kcal/mol): -2043.318651142
Atomization enthalpy at 298.15 K (kcal/mol): -2055.766547175
Atomization free energy at 298.15 K (kcal/mol): -1883.023359619