Molecule SMILES: OC1C2CC=CC1C=C2
Rotational constants A, B, C (GHz): 2.21754, 1.94873, 1.8423
Dipole moment mu (Debye): 1.6859
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 913.0932
Zero-point vibrational energy (Hartree): 0.162617
Internal energy at 0 K (Hartree): -385.90346
Internal energy at 298.15 K (Hartree): -385.896509
Enthalpy at 298.15 K (Hartree): -385.895564
Free energy at 298.15 K (Hartree): -385.934168
Heat capacity at 298.15 K (cal/mol K): 29.626
Atomization energy at 0 K (kcal/mol): -1921.416870275
Atomization energy at 298.15 K (kcal/mol): -1933.9425774241
Atomization enthalpy at 298.15 K (kcal/mol): -1944.610857933
Atomization free energy at 298.15 K (kcal/mol): -1791.4315184701