Molecule SMILES: OC12CC1(CC=C2)C=O
Rotational constants A, B, C (GHz): 2.80095, 1.68649, 1.29715
Dipole moment mu (Debye): 3.0156
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 989.4169
Zero-point vibrational energy (Hartree): 0.135492
Internal energy at 0 K (Hartree): -421.836605
Internal energy at 298.15 K (Hartree): -421.828974
Enthalpy at 298.15 K (Hartree): -421.82803
Free energy at 298.15 K (Hartree): -421.868178
Heat capacity at 298.15 K (cal/mol K): 30.59
Atomization energy at 0 K (kcal/mol): -1743.1315232311
Atomization energy at 298.15 K (kcal/mol): -1753.4527912631
Atomization enthalpy at 298.15 K (kcal/mol): -1762.935707271
Atomization free energy at 298.15 K (kcal/mol): -1626.803904811