Molecule SMILES: CC12C3CN1C2(C)C3=O
Rotational constants A, B, C (GHz): 2.17842, 1.8263, 1.47808
Dipole moment mu (Debye): 2.5642
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1004.1259
Zero-point vibrational energy (Hartree): 0.146601
Internal energy at 0 K (Hartree): -401.91474
Internal energy at 298.15 K (Hartree): -401.906318
Enthalpy at 298.15 K (Hartree): -401.905374
Free energy at 298.15 K (Hartree): -401.947496
Heat capacity at 298.15 K (cal/mol K): 31.726
Atomization energy at 0 K (kcal/mol): -1779.891000451
Atomization energy at 298.15 K (kcal/mol): -1790.6044616081
Atomization enthalpy at 298.15 K (kcal/mol): -1800.680373621
Atomization free energy at 298.15 K (kcal/mol): -1657.568161045