Molecule SMILES: CN1CC1(C)CO
Rotational constants A, B, C (GHz): 3.70763, 2.01463, 1.9186
Dipole moment mu (Debye): 1.9572
Isotropic polarizability alpha (Bohr^3): 64.2
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 796.9409
Zero-point vibrational energy (Hartree): 0.158741
Internal energy at 0 K (Hartree): -326.944158
Internal energy at 298.15 K (Hartree): -326.935934
Enthalpy at 298.15 K (Hartree): -326.93499
Free energy at 298.15 K (Hartree): -326.976232
Heat capacity at 298.15 K (cal/mol K): 30.119
Atomization energy at 0 K (kcal/mol): -1605.704542195
Atomization energy at 298.15 K (kcal/mol): -1616.540995116
Atomization enthalpy at 298.15 K (kcal/mol): -1626.618162147
Atomization free energy at 298.15 K (kcal/mol): -1487.837016689