Molecule SMILES: CCC12CC(C=O)C1N2
Rotational constants A, B, C (GHz): 3.80041, 1, 0.98197
Dipole moment mu (Debye): 2.8069
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1311.9369
Zero-point vibrational energy (Hartree): 0.170283
Internal energy at 0 K (Hartree): -403.124263
Internal energy at 298.15 K (Hartree): -403.115228
Enthalpy at 298.15 K (Hartree): -403.114284
Free energy at 298.15 K (Hartree): -403.158373
Heat capacity at 298.15 K (cal/mol K): 33.393
Atomization energy at 0 K (kcal/mol): -1911.0259487441
Atomization energy at 298.15 K (kcal/mol): -1923.1318523721
Atomization enthalpy at 298.15 K (kcal/mol): -1934.393756395
Atomization free energy at 298.15 K (kcal/mol): -1776.1817947521