Molecule SMILES: O=C1CC23CC4C2C1C34
Rotational constants A, B, C (GHz): 4.3944, 1.54848, 1.34474
Dipole moment mu (Debye): 2.966
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 943.8908
Zero-point vibrational energy (Hartree): 0.137985
Internal energy at 0 K (Hartree): -384.627796
Internal energy at 298.15 K (Hartree): -384.621611
Enthalpy at 298.15 K (Hartree): -384.620667
Free energy at 298.15 K (Hartree): -384.658146
Heat capacity at 298.15 K (cal/mol K): 26.155
Atomization energy at 0 K (kcal/mol): -1748.777849213
Atomization energy at 298.15 K (kcal/mol): -1760.0071227681
Atomization enthalpy at 298.15 K (kcal/mol): -1769.490038776
Atomization free energy at 298.15 K (kcal/mol): -1631.9388109581