Molecule SMILES: COC1C(C)C2NC12C
Rotational constants A, B, C (GHz): 2.18079, 1.54088, 1.06648
Dipole moment mu (Debye): 2.1553
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1238.0758
Zero-point vibrational energy (Hartree): 0.192604
Internal energy at 0 K (Hartree): -404.299462
Internal energy at 298.15 K (Hartree): -404.289573
Enthalpy at 298.15 K (Hartree): -404.288628
Free energy at 298.15 K (Hartree): -404.333898
Heat capacity at 298.15 K (cal/mol K): 36.675
Atomization energy at 0 K (kcal/mol): -2020.6222781211
Atomization energy at 298.15 K (kcal/mol): -2033.9693945511
Atomization enthalpy at 298.15 K (kcal/mol): -2046.416663075
Atomization free energy at 298.15 K (kcal/mol): -1872.6117302911