Molecule SMILES: COC1C=CC2CC12O
Rotational constants A, B, C (GHz): 2.55904, 1.48951, 1.14304
Dipole moment mu (Debye): 1.0557
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1133.2804
Zero-point vibrational energy (Hartree): 0.158388
Internal energy at 0 K (Hartree): -423.000491
Internal energy at 298.15 K (Hartree): -422.991835
Enthalpy at 298.15 K (Hartree): -422.990891
Free energy at 298.15 K (Hartree): -423.033697
Heat capacity at 298.15 K (cal/mol K): 33.132
Atomization energy at 0 K (kcal/mol): -1845.6288432911
Atomization energy at 298.15 K (kcal/mol): -1857.084020086
Atomization enthalpy at 298.15 K (kcal/mol): -1867.752928104
Atomization free energy at 298.15 K (kcal/mol): -1716.954985296