Molecule SMILES: COC12CC1C1(C)NC21
Rotational constants A, B, C (GHz): 3.52608, 1.1548, 1.12706
Dipole moment mu (Debye): 1.2522
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1210.1509
Zero-point vibrational energy (Hartree): 0.169196
Internal energy at 0 K (Hartree): -403.052117
Internal energy at 298.15 K (Hartree): -403.04325
Enthalpy at 298.15 K (Hartree): -403.042306
Free energy at 298.15 K (Hartree): -403.085384
Heat capacity at 298.15 K (cal/mol K): 34.18
Atomization energy at 0 K (kcal/mol): -1865.7536844301
Atomization energy at 298.15 K (kcal/mol): -1877.96500957
Atomization enthalpy at 298.15 K (kcal/mol): -1889.226913593
Atomization free energy at 298.15 K (kcal/mol): -1730.3805403511