Molecule SMILES: CC12CC=CC(N1)C2=O
Rotational constants A, B, C (GHz): 2.34709, 1.87117, 1.50989
Dipole moment mu (Debye): 3.1412
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 966.4935
Zero-point vibrational energy (Hartree): 0.148605
Internal energy at 0 K (Hartree): -401.95187
Internal energy at 298.15 K (Hartree): -401.944148
Enthalpy at 298.15 K (Hartree): -401.943204
Free energy at 298.15 K (Hartree): -401.983648
Heat capacity at 298.15 K (cal/mol K): 30.566
Atomization energy at 0 K (kcal/mol): -1803.1904096211
Atomization energy at 298.15 K (kcal/mol): -1814.3431270781
Atomization enthalpy at 298.15 K (kcal/mol): -1824.419039091
Atomization free energy at 298.15 K (kcal/mol): -1680.2538664131