Molecule SMILES: CCC1CC=CC(=O)C1
Rotational constants A, B, C (GHz): 3.18234, 1.04088, 0.8252
Dipole moment mu (Debye): 3.7319
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1424.0082
Zero-point vibrational energy (Hartree): 0.183138
Internal energy at 0 K (Hartree): -387.139373
Internal energy at 298.15 K (Hartree): -387.130422
Enthalpy at 298.15 K (Hartree): -387.129477
Free energy at 298.15 K (Hartree): -387.173236
Heat capacity at 298.15 K (cal/mol K): 33.912
Atomization energy at 0 K (kcal/mol): -2069.111781078
Atomization energy at 298.15 K (kcal/mol): -2082.1595757151
Atomization enthalpy at 298.15 K (kcal/mol): -2094.013848234
Atomization free energy at 298.15 K (kcal/mol): -1927.735258396