Molecule SMILES: CN1C2C3C1C2(C)C3=O
Rotational constants A, B, C (GHz): 3.28585, 1.48273, 1.16737
Dipole moment mu (Debye): 2.8261
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1071.0888
Zero-point vibrational energy (Hartree): 0.145867
Internal energy at 0 K (Hartree): -401.868074
Internal energy at 298.15 K (Hartree): -401.859627
Enthalpy at 298.15 K (Hartree): -401.858683
Free energy at 298.15 K (Hartree): -401.901395
Heat capacity at 298.15 K (cal/mol K): 31.567
Atomization energy at 0 K (kcal/mol): -1750.607665457
Atomization energy at 298.15 K (kcal/mol): -1761.305438889
Atomization enthalpy at 298.15 K (kcal/mol): -1771.381350902
Atomization free energy at 298.15 K (kcal/mol): -1628.639368636