Molecule SMILES: CC1C2C3CC(=O)C3N12
Rotational constants A, B, C (GHz): 2.55782, 1.73064, 1.43318
Dipole moment mu (Debye): 3.0196
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 978.8334
Zero-point vibrational energy (Hartree): 0.147292
Internal energy at 0 K (Hartree): -401.882347
Internal energy at 298.15 K (Hartree): -401.874567
Enthalpy at 298.15 K (Hartree): -401.873623
Free energy at 298.15 K (Hartree): -401.914488
Heat capacity at 298.15 K (cal/mol K): 30.412
Atomization energy at 0 K (kcal/mol): -1759.564101414
Atomization energy at 298.15 K (kcal/mol): -1770.6804233491
Atomization enthalpy at 298.15 K (kcal/mol): -1780.756335362
Atomization free energy at 298.15 K (kcal/mol): -1636.8553439731