Molecule SMILES: OC12C=CCC11CC2O1
Rotational constants A, B, C (GHz): 2.61155, 2.08404, 1.60883
Dipole moment mu (Debye): 2.159
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 883.6551
Zero-point vibrational energy (Hartree): 0.13625
Internal energy at 0 K (Hartree): -421.741922
Internal energy at 298.15 K (Hartree): -421.735057
Enthalpy at 298.15 K (Hartree): -421.734113
Free energy at 298.15 K (Hartree): -421.772538
Heat capacity at 298.15 K (cal/mol K): 28.976
Atomization energy at 0 K (kcal/mol): -1683.7170885841
Atomization energy at 298.15 K (kcal/mol): -1694.51902851
Atomization enthalpy at 298.15 K (kcal/mol): -1704.001944518
Atomization free energy at 298.15 K (kcal/mol): -1566.788944051