Molecule SMILES: COC1(CC1C)C1CN1
Rotational constants A, B, C (GHz): 2.05444, 1.46276, 1.09443
Dipole moment mu (Debye): 1.3857
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1244.5502
Zero-point vibrational energy (Hartree): 0.1929
Internal energy at 0 K (Hartree): -404.294458
Internal energy at 298.15 K (Hartree): -404.284484
Enthalpy at 298.15 K (Hartree): -404.28354
Free energy at 298.15 K (Hartree): -404.329784
Heat capacity at 298.15 K (cal/mol K): 36.703
Atomization energy at 0 K (kcal/mol): -2017.4822230851
Atomization energy at 298.15 K (kcal/mol): -2030.7760012501
Atomization enthalpy at 298.15 K (kcal/mol): -2043.223897283
Atomization free energy at 298.15 K (kcal/mol): -1870.0301582651