Molecule SMILES: CN1CC1(C)C1CO1
Rotational constants A, B, C (GHz): 4.07752, 1.36728, 1.33068
Dipole moment mu (Debye): 2.2225
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1030.8321
Zero-point vibrational energy (Hartree): 0.163661
Internal energy at 0 K (Hartree): -365.007296
Internal energy at 298.15 K (Hartree): -364.998653
Enthalpy at 298.15 K (Hartree): -364.997709
Free energy at 298.15 K (Hartree): -365.040435
Heat capacity at 298.15 K (cal/mol K): 31.845
Atomization energy at 0 K (kcal/mol): -1741.476154489
Atomization energy at 298.15 K (kcal/mol): -1752.938861392
Atomization enthalpy at 298.15 K (kcal/mol): -1763.608396919
Atomization free energy at 298.15 K (kcal/mol): -1615.149807663