Molecule SMILES: O=CC1=CC2CCC2C1
Rotational constants A, B, C (GHz): 4.00613, 1.0859, 0.9746
Dipole moment mu (Debye): 3.4453
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1245.1774
Zero-point vibrational energy (Hartree): 0.160691
Internal energy at 0 K (Hartree): -385.910956
Internal energy at 298.15 K (Hartree): -385.903179
Enthalpy at 298.15 K (Hartree): -385.902235
Free energy at 298.15 K (Hartree): -385.943604
Heat capacity at 298.15 K (cal/mol K): 29.908
Atomization energy at 0 K (kcal/mol): -1926.120677739
Atomization energy at 298.15 K (kcal/mol): -1938.128062454
Atomization enthalpy at 298.15 K (kcal/mol): -1948.796970472
Atomization free energy at 298.15 K (kcal/mol): -1797.352693394