Molecule SMILES: CC1C2C3OC3C12C=O
Rotational constants A, B, C (GHz): 2.69222, 1.51192, 1.21635
Dipole moment mu (Debye): 2.8392
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1057.0643
Zero-point vibrational energy (Hartree): 0.133776
Internal energy at 0 K (Hartree): -421.755017
Internal energy at 298.15 K (Hartree): -421.746685
Enthalpy at 298.15 K (Hartree): -421.745741
Free energy at 298.15 K (Hartree): -421.789141
Heat capacity at 298.15 K (cal/mol K): 30.643
Atomization energy at 0 K (kcal/mol): -1691.9343189391
Atomization energy at 298.15 K (kcal/mol): -1701.815703162
Atomization enthalpy at 298.15 K (kcal/mol): -1711.2986191701
Atomization free energy at 298.15 K (kcal/mol): -1577.207475978