Molecule SMILES: CC12OC1(CC=C2)C=O
Rotational constants A, B, C (GHz): 2.75742, 1.65242, 1.21237
Dipole moment mu (Debye): 3.5831
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1033.9186
Zero-point vibrational energy (Hartree): 0.134082
Internal energy at 0 K (Hartree): -421.830805
Internal energy at 298.15 K (Hartree): -421.822676
Enthalpy at 298.15 K (Hartree): -421.821732
Free energy at 298.15 K (Hartree): -421.863139
Heat capacity at 298.15 K (cal/mol K): 31.055
Atomization energy at 0 K (kcal/mol): -1739.4919710311
Atomization energy at 298.15 K (kcal/mol): -1749.500739581
Atomization enthalpy at 298.15 K (kcal/mol): -1758.983655589
Atomization free energy at 298.15 K (kcal/mol): -1623.64188696