Molecule SMILES: COC1C2CC1C1NC21
Rotational constants A, B, C (GHz): 3.47311, 1.3216, 1.21765
Dipole moment mu (Debye): 1.6008
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1108.4359
Zero-point vibrational energy (Hartree): 0.173009
Internal energy at 0 K (Hartree): -403.075792
Internal energy at 298.15 K (Hartree): -403.068254
Enthalpy at 298.15 K (Hartree): -403.06731
Free energy at 298.15 K (Hartree): -403.10775
Heat capacity at 298.15 K (cal/mol K): 30.418
Atomization energy at 0 K (kcal/mol): -1880.609960005
Atomization energy at 298.15 K (kcal/mol): -1893.6552446061
Atomization enthalpy at 298.15 K (kcal/mol): -1904.917148629
Atomization free energy at 298.15 K (kcal/mol): -1744.4154066451