Molecule SMILES: COC12CC1(C)C1NC21
Rotational constants A, B, C (GHz): 2.45837, 1.56631, 1.25064
Dipole moment mu (Debye): 2.3106
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1109.968
Zero-point vibrational energy (Hartree): 0.170027
Internal energy at 0 K (Hartree): -403.073211
Internal energy at 298.15 K (Hartree): -403.06436
Enthalpy at 298.15 K (Hartree): -403.063416
Free energy at 298.15 K (Hartree): -403.106607
Heat capacity at 298.15 K (cal/mol K): 33.603
Atomization energy at 0 K (kcal/mol): -1878.9903592761
Atomization energy at 298.15 K (kcal/mol): -1891.2117245601
Atomization enthalpy at 298.15 K (kcal/mol): -1902.473628583
Atomization free energy at 298.15 K (kcal/mol): -1743.698163858