Molecule SMILES: O=CC1=C2CC3C(C1)C23
Rotational constants A, B, C (GHz): 3.6382, 1.44446, 1.19852
Dipole moment mu (Debye): 3.9052
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0808
HOMO-LUMO gap (Hartree): 0.148
Electronic spatial extent r2 (Bohr^2): 1030.8065
Zero-point vibrational energy (Hartree): 0.136271
Internal energy at 0 K (Hartree): -384.605058
Internal energy at 298.15 K (Hartree): -384.598045
Enthalpy at 298.15 K (Hartree): -384.5971
Free energy at 298.15 K (Hartree): -384.636461
Heat capacity at 298.15 K (cal/mol K): 27.986
Atomization energy at 0 K (kcal/mol): -1734.509549571
Atomization energy at 298.15 K (kcal/mol): -1745.2192456741
Atomization enthalpy at 298.15 K (kcal/mol): -1754.701534173
Atomization free energy at 298.15 K (kcal/mol): -1618.331278293