Molecule SMILES: CCC1=CC2CC2C1O
Rotational constants A, B, C (GHz): 2.92988, 1.28023, 1.02722
Dipole moment mu (Debye): 1.3984
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1244.3947
Zero-point vibrational energy (Hartree): 0.183002
Internal energy at 0 K (Hartree): -387.091088
Internal energy at 298.15 K (Hartree): -387.082148
Enthalpy at 298.15 K (Hartree): -387.081204
Free energy at 298.15 K (Hartree): -387.124785
Heat capacity at 298.15 K (cal/mol K): 34.443
Atomization energy at 0 K (kcal/mol): -2038.8125090131
Atomization energy at 298.15 K (kcal/mol): -2051.8672062491
Atomization enthalpy at 298.15 K (kcal/mol): -2063.722106277
Atomization free energy at 298.15 K (kcal/mol): -1897.331819837