Molecule SMILES: O=CC12CC3C1N2C3=O
Rotational constants A, B, C (GHz): 4.32264, 1.22536, 1.15255
Dipole moment mu (Debye): 3.1753
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1036.078
Zero-point vibrational energy (Hartree): 0.100213
Internal energy at 0 K (Hartree): -436.647592
Internal energy at 298.15 K (Hartree): -436.640466
Enthalpy at 298.15 K (Hartree): -436.639522
Free energy at 298.15 K (Hartree): -436.679512
Heat capacity at 298.15 K (cal/mol K): 26.613
Atomization energy at 0 K (kcal/mol): -1476.262613184
Atomization energy at 298.15 K (kcal/mol): -1484.2344875201
Atomization enthalpy at 298.15 K (kcal/mol): -1491.938415513
Atomization free energy at 298.15 K (kcal/mol): -1379.901076126