Molecule SMILES: O=CC12C3C1C1CC3C21
Rotational constants A, B, C (GHz): 4.85786, 1.27775, 1.27618
Dipole moment mu (Debye): 3.225
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1019.1872
Zero-point vibrational energy (Hartree): 0.136831
Internal energy at 0 K (Hartree): -384.628519
Internal energy at 298.15 K (Hartree): -384.621731
Enthalpy at 298.15 K (Hartree): -384.620787
Free energy at 298.15 K (Hartree): -384.65989
Heat capacity at 298.15 K (cal/mol K): 26.963
Atomization energy at 0 K (kcal/mol): -1749.23153822
Atomization energy at 298.15 K (kcal/mol): -1760.0824238481
Atomization enthalpy at 298.15 K (kcal/mol): -1769.565339856
Atomization free energy at 298.15 K (kcal/mol): -1633.0331866541