Molecule SMILES: OC1C2C3C(CN23)C1=O
Rotational constants A, B, C (GHz): 2.94267, 1.80298, 1.34071
Dipole moment mu (Debye): 1.5744
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 934.1361
Zero-point vibrational energy (Hartree): 0.125841
Internal energy at 0 K (Hartree): -437.849723
Internal energy at 298.15 K (Hartree): -437.842795
Enthalpy at 298.15 K (Hartree): -437.841851
Free energy at 298.15 K (Hartree): -437.881062
Heat capacity at 298.15 K (cal/mol K): 27.482
Atomization energy at 0 K (kcal/mol): -1602.7590149491
Atomization energy at 298.15 K (kcal/mol): -1612.6322415551
Atomization enthalpy at 298.15 K (kcal/mol): -1621.522161558
Atomization free energy at 298.15 K (kcal/mol): -1492.66193339