Molecule SMILES: O=COC12CC1CC=C2
Rotational constants A, B, C (GHz): 4.39602, 1.04504, 0.94862
Dipole moment mu (Debye): 4.2394
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1237.3931
Zero-point vibrational energy (Hartree): 0.135758
Internal energy at 0 K (Hartree): -421.84124
Internal energy at 298.15 K (Hartree): -421.833417
Enthalpy at 298.15 K (Hartree): -421.832472
Free energy at 298.15 K (Hartree): -421.873991
Heat capacity at 298.15 K (cal/mol K): 29.603
Atomization energy at 0 K (kcal/mol): -1746.0400274461
Atomization energy at 298.15 K (kcal/mol): -1756.24081375
Atomization enthalpy at 298.15 K (kcal/mol): -1765.723102249
Atomization free energy at 298.15 K (kcal/mol): -1630.451614628