Molecule SMILES: CC12CCC=C1CC2O
Rotational constants A, B, C (GHz): 2.85513, 1.43839, 1.20539
Dipole moment mu (Debye): 1.4249
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1121.6455
Zero-point vibrational energy (Hartree): 0.182759
Internal energy at 0 K (Hartree): -387.076742
Internal energy at 298.15 K (Hartree): -387.068112
Enthalpy at 298.15 K (Hartree): -387.067168
Free energy at 298.15 K (Hartree): -387.109333
Heat capacity at 298.15 K (cal/mol K): 34.281
Atomization energy at 0 K (kcal/mol): -2029.8102648991
Atomization energy at 298.15 K (kcal/mol): -2043.0594899251
Atomization enthalpy at 298.15 K (kcal/mol): -2054.914389953
Atomization free energy at 298.15 K (kcal/mol): -1887.6355507691