Molecule SMILES: CC12C(CC1=O)N2C=O
Rotational constants A, B, C (GHz): 3.28543, 1.22667, 1.021
Dipole moment mu (Debye): 1.9536
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1153.1713
Zero-point vibrational energy (Hartree): 0.122066
Internal energy at 0 K (Hartree): -437.877911
Internal energy at 298.15 K (Hartree): -437.869374
Enthalpy at 298.15 K (Hartree): -437.868429
Free energy at 298.15 K (Hartree): -437.91136
Heat capacity at 298.15 K (cal/mol K): 30.831
Atomization energy at 0 K (kcal/mol): -1620.4472386411
Atomization energy at 298.15 K (kcal/mol): -1629.310803266
Atomization enthalpy at 298.15 K (kcal/mol): -1638.20009576
Atomization free energy at 298.15 K (kcal/mol): -1511.6742010721