Molecule SMILES: CC1C2CN2C(C)C1=O
Rotational constants A, B, C (GHz): 2.30369, 1.78608, 1.18207
Dipole moment mu (Debye): 1.6359
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1100.3743
Zero-point vibrational energy (Hartree): 0.170636
Internal energy at 0 K (Hartree): -403.158228
Internal energy at 298.15 K (Hartree): -403.149485
Enthalpy at 298.15 K (Hartree): -403.148541
Free energy at 298.15 K (Hartree): -403.191431
Heat capacity at 298.15 K (cal/mol K): 33.332
Atomization energy at 0 K (kcal/mol): -1932.339291929
Atomization energy at 298.15 K (kcal/mol): -1944.6284281851
Atomization enthalpy at 298.15 K (kcal/mol): -1955.890332208
Atomization free energy at 298.15 K (kcal/mol): -1796.9259872741