Molecule SMILES: CC1NC1C1(C)CC1O
Rotational constants A, B, C (GHz): 2.47983, 1.15651, 1.10143
Dipole moment mu (Debye): 1.7899
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1276.484
Zero-point vibrational energy (Hartree): 0.192563
Internal energy at 0 K (Hartree): -404.30553
Internal energy at 298.15 K (Hartree): -404.295464
Enthalpy at 298.15 K (Hartree): -404.29452
Free energy at 298.15 K (Hartree): -404.340438
Heat capacity at 298.15 K (cal/mol K): 37.926
Atomization energy at 0 K (kcal/mol): -2024.430002733
Atomization energy at 298.15 K (kcal/mol): -2037.66605007
Atomization enthalpy at 298.15 K (kcal/mol): -2050.113946103
Atomization free energy at 298.15 K (kcal/mol): -1876.715639151