Molecule SMILES: CC12C(CC1O)N2C=O
Rotational constants A, B, C (GHz): 3.48284, 1.16945, 0.97034
Dipole moment mu (Debye): 3.7922
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1212.2894
Zero-point vibrational energy (Hartree): 0.145735
Internal energy at 0 K (Hartree): -439.059174
Internal energy at 298.15 K (Hartree): -439.05019
Enthalpy at 298.15 K (Hartree): -439.049246
Free energy at 298.15 K (Hartree): -439.092744
Heat capacity at 298.15 K (cal/mol K): 33.152
Atomization energy at 0 K (kcal/mol): -1733.8487825941
Atomization energy at 298.15 K (kcal/mol): -1744.208956184
Atomization enthalpy at 298.15 K (kcal/mol): -1754.284868197
Atomization free energy at 298.15 K (kcal/mol): -1611.780711842