Molecule SMILES: O=CC1C2CC2C2CC12
Rotational constants A, B, C (GHz): 2.85514, 1.4472, 1.16242
Dipole moment mu (Debye): 3.0907
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1093.4126
Zero-point vibrational energy (Hartree): 0.160644
Internal energy at 0 K (Hartree): -385.875445
Internal energy at 298.15 K (Hartree): -385.867902
Enthalpy at 298.15 K (Hartree): -385.866958
Free energy at 298.15 K (Hartree): -385.90774
Heat capacity at 298.15 K (cal/mol K): 30.01
Atomization energy at 0 K (kcal/mol): -1903.8372056401
Atomization energy at 298.15 K (kcal/mol): -1915.9914274611
Atomization enthalpy at 298.15 K (kcal/mol): -1926.660335479
Atomization free energy at 298.15 K (kcal/mol): -1774.8477106181