Molecule SMILES: CN1C2C(O)C1C2(C)C
Rotational constants A, B, C (GHz): 2.19315, 1.7071, 1.09959
Dipole moment mu (Debye): 2.514
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1179.1743
Zero-point vibrational energy (Hartree): 0.19264
Internal energy at 0 K (Hartree): -404.258619
Internal energy at 298.15 K (Hartree): -404.249235
Enthalpy at 298.15 K (Hartree): -404.248291
Free energy at 298.15 K (Hartree): -404.292098
Heat capacity at 298.15 K (cal/mol K): 36.794
Atomization energy at 0 K (kcal/mol): -1994.992928034
Atomization energy at 298.15 K (kcal/mol): -2008.656936509
Atomization enthalpy at 298.15 K (kcal/mol): -2021.104832542
Atomization free energy at 298.15 K (kcal/mol): -1846.381854091