Molecule SMILES: O=C1C2CC2C1C1CC1
Rotational constants A, B, C (GHz): 2.85505, 1.30045, 0.99889
Dipole moment mu (Debye): 3.1
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1219.0597
Zero-point vibrational energy (Hartree): 0.159548
Internal energy at 0 K (Hartree): -385.864814
Internal energy at 298.15 K (Hartree): -385.856744
Enthalpy at 298.15 K (Hartree): -385.855799
Free energy at 298.15 K (Hartree): -385.898035
Heat capacity at 298.15 K (cal/mol K): 31.04
Atomization energy at 0 K (kcal/mol): -1897.1661574611
Atomization energy at 298.15 K (kcal/mol): -1908.9896820391
Atomization enthalpy at 298.15 K (kcal/mol): -1919.657962548
Atomization free energy at 298.15 K (kcal/mol): -1768.757735773