Molecule SMILES: OC12C=CC3CC1C2C3
Rotational constants A, B, C (GHz): 2.87512, 1.82425, 1.5759
Dipole moment mu (Debye): 1.3379
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 926.6528
Zero-point vibrational energy (Hartree): 0.162291
Internal energy at 0 K (Hartree): -385.90454
Internal energy at 298.15 K (Hartree): -385.897781
Enthalpy at 298.15 K (Hartree): -385.896837
Free energy at 298.15 K (Hartree): -385.934976
Heat capacity at 298.15 K (cal/mol K): 29.48
Atomization energy at 0 K (kcal/mol): -1922.094579995
Atomization energy at 298.15 K (kcal/mol): -1934.740768872
Atomization enthalpy at 298.15 K (kcal/mol): -1945.40967689
Atomization free energy at 298.15 K (kcal/mol): -1791.9385457421