Molecule SMILES: CC1COC2=COC=C12
Rotational constants A, B, C (GHz): 3.04376, 1.57672, 1.08795
Dipole moment mu (Debye): 2.149
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1083.4697
Zero-point vibrational energy (Hartree): 0.137979
Internal energy at 0 K (Hartree): -421.845275
Internal energy at 298.15 K (Hartree): -421.837888
Enthalpy at 298.15 K (Hartree): -421.836943
Free energy at 298.15 K (Hartree): -421.877249
Heat capacity at 298.15 K (cal/mol K): 28.603
Atomization energy at 0 K (kcal/mol): -1748.5720262611
Atomization energy at 298.15 K (kcal/mol): -1759.0464064891
Atomization enthalpy at 298.15 K (kcal/mol): -1768.528694988
Atomization free energy at 298.15 K (kcal/mol): -1632.49603895