Molecule SMILES: O=COC12CC1C=CC2
Rotational constants A, B, C (GHz): 4.40237, 1.05839, 0.95538
Dipole moment mu (Debye): 3.9156
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1221.2104
Zero-point vibrational energy (Hartree): 0.135767
Internal energy at 0 K (Hartree): -421.841442
Internal energy at 298.15 K (Hartree): -421.833649
Enthalpy at 298.15 K (Hartree): -421.832704
Free energy at 298.15 K (Hartree): -421.874102
Heat capacity at 298.15 K (cal/mol K): 29.58
Atomization energy at 0 K (kcal/mol): -1746.166784264
Atomization energy at 298.15 K (kcal/mol): -1756.386395838
Atomization enthalpy at 298.15 K (kcal/mol): -1765.868684337
Atomization free energy at 298.15 K (kcal/mol): -1630.521268127