Molecule SMILES: CC1C(O)C(=O)C11CN1
Rotational constants A, B, C (GHz): 2.37236, 1.52803, 1.12096
Dipole moment mu (Debye): 2.9911
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1121.0296
Zero-point vibrational energy (Hartree): 0.145818
Internal energy at 0 K (Hartree): -439.054512
Internal energy at 298.15 K (Hartree): -439.045231
Enthalpy at 298.15 K (Hartree): -439.044286
Free energy at 298.15 K (Hartree): -439.088816
Heat capacity at 298.15 K (cal/mol K): 33.626
Atomization energy at 0 K (kcal/mol): -1730.9233356361
Atomization energy at 298.15 K (kcal/mol): -1741.097139053
Atomization enthalpy at 298.15 K (kcal/mol): -1751.172423557
Atomization free energy at 298.15 K (kcal/mol): -1609.31585649