Molecule SMILES: CC1OC=NC2(C)CC12
Rotational constants A, B, C (GHz): 2.85849, 1.51583, 1.15986
Dipole moment mu (Debye): 2.0971
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1124.9405
Zero-point vibrational energy (Hartree): 0.171271
Internal energy at 0 K (Hartree): -403.161534
Internal energy at 298.15 K (Hartree): -403.15304
Enthalpy at 298.15 K (Hartree): -403.152096
Free energy at 298.15 K (Hartree): -403.194256
Heat capacity at 298.15 K (cal/mol K): 33.082
Atomization energy at 0 K (kcal/mol): -1934.413836683
Atomization energy at 298.15 K (kcal/mol): -1946.85922268
Atomization enthalpy at 298.15 K (kcal/mol): -1958.121126703
Atomization free energy at 298.15 K (kcal/mol): -1798.698700199