Molecule SMILES: CN1CC1C1(C)CO1
Rotational constants A, B, C (GHz): 3.26181, 1.73281, 1.52426
Dipole moment mu (Debye): 1.5753
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 936.4523
Zero-point vibrational energy (Hartree): 0.164039
Internal energy at 0 K (Hartree): -365.009487
Internal energy at 298.15 K (Hartree): -365.001077
Enthalpy at 298.15 K (Hartree): -365.000133
Free energy at 298.15 K (Hartree): -365.041937
Heat capacity at 298.15 K (cal/mol K): 31.62
Atomization energy at 0 K (kcal/mol): -1742.851026708
Atomization energy at 298.15 K (kcal/mol): -1754.4599432081
Atomization enthalpy at 298.15 K (kcal/mol): -1765.129478735
Atomization free energy at 298.15 K (kcal/mol): -1616.092326181