Molecule SMILES: CN1C2CC1(C2)C1CO1
Rotational constants A, B, C (GHz): 2.83681, 1.41164, 1.1637
Dipole moment mu (Debye): 1.4974
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1128.2523
Zero-point vibrational energy (Hartree): 0.170557
Internal energy at 0 K (Hartree): -403.042755
Internal energy at 298.15 K (Hartree): -403.034485
Enthalpy at 298.15 K (Hartree): -403.033541
Free energy at 298.15 K (Hartree): -403.075882
Heat capacity at 298.15 K (cal/mol K): 31.968
Atomization energy at 0 K (kcal/mol): -1859.878945172
Atomization energy at 298.15 K (kcal/mol): -1872.4648931851
Atomization enthalpy at 298.15 K (kcal/mol): -1883.726797208
Atomization free energy at 298.15 K (kcal/mol): -1724.417949833