Molecule SMILES: CC1C2C3N2C1(C)C3=O
Rotational constants A, B, C (GHz): 2.10324, 1.79309, 1.65164
Dipole moment mu (Debye): 2.9521
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 978.2446
Zero-point vibrational energy (Hartree): 0.146759
Internal energy at 0 K (Hartree): -401.921526
Internal energy at 298.15 K (Hartree): -401.913243
Enthalpy at 298.15 K (Hartree): -401.912298
Free energy at 298.15 K (Hartree): -401.954092
Heat capacity at 298.15 K (cal/mol K): 31.422
Atomization energy at 0 K (kcal/mol): -1784.149276525
Atomization energy at 298.15 K (kcal/mol): -1794.9499614331
Atomization enthalpy at 298.15 K (kcal/mol): -1805.025245937
Atomization free energy at 298.15 K (kcal/mol): -1661.707210409