Molecule SMILES: O=C1C2C3CC2C3C1=O
Rotational constants A, B, C (GHz): 3.24697, 1.66999, 1.26416
Dipole moment mu (Debye): 5.0303
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0761
HOMO-LUMO gap (Hartree): 0.1493
Electronic spatial extent r2 (Bohr^2): 958.2524
Zero-point vibrational energy (Hartree): 0.114237
Internal energy at 0 K (Hartree): -420.60885
Internal energy at 298.15 K (Hartree): -420.602395
Enthalpy at 298.15 K (Hartree): -420.601451
Free energy at 298.15 K (Hartree): -420.639769
Heat capacity at 298.15 K (cal/mol K): 25.613
Atomization energy at 0 K (kcal/mol): -1600.5558308501
Atomization energy at 298.15 K (kcal/mol): -1609.837943978
Atomization enthalpy at 298.15 K (kcal/mol): -1618.134867976
Atomization free energy at 298.15 K (kcal/mol): -1497.1887833161