Molecule SMILES: CC12OC3CC1C3C2=O
Rotational constants A, B, C (GHz): 2.68243, 1.92152, 1.49068
Dipole moment mu (Debye): 3.0775
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 925.4803
Zero-point vibrational energy (Hartree): 0.13629
Internal energy at 0 K (Hartree): -421.800746
Internal energy at 298.15 K (Hartree): -421.793563
Enthalpy at 298.15 K (Hartree): -421.792619
Free energy at 298.15 K (Hartree): -421.832149
Heat capacity at 298.15 K (cal/mol K): 28.588
Atomization energy at 0 K (kcal/mol): -1720.6296780001
Atomization energy at 298.15 K (kcal/mol): -1731.2320700641
Atomization enthalpy at 298.15 K (kcal/mol): -1740.714986072
Atomization free energy at 298.15 K (kcal/mol): -1604.19538305