Molecule SMILES: O=C1C=CC2C3CC1C23
Rotational constants A, B, C (GHz): 3.0372, 1.8056, 1.38513
Dipole moment mu (Debye): 3.8153
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 938.0382
Zero-point vibrational energy (Hartree): 0.13887
Internal energy at 0 K (Hartree): -384.694687
Internal energy at 298.15 K (Hartree): -384.688147
Enthalpy at 298.15 K (Hartree): -384.687203
Free energy at 298.15 K (Hartree): -384.72543
Heat capacity at 298.15 K (cal/mol K): 27.017
Atomization energy at 0 K (kcal/mol): -1790.752553732
Atomization energy at 298.15 K (kcal/mol): -1801.7590615921
Atomization enthalpy at 298.15 K (kcal/mol): -1811.2419776
Atomization free energy at 298.15 K (kcal/mol): -1674.160126514