Molecule SMILES: CCC12CC1OCC=C2
Rotational constants A, B, C (GHz): 3.13387, 1.28292, 1.06097
Dipole moment mu (Debye): 1.331
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1218.1033
Zero-point vibrational energy (Hartree): 0.183004
Internal energy at 0 K (Hartree): -387.080778
Internal energy at 298.15 K (Hartree): -387.072145
Enthalpy at 298.15 K (Hartree): -387.071201
Free energy at 298.15 K (Hartree): -387.113956
Heat capacity at 298.15 K (cal/mol K): 33.504
Atomization energy at 0 K (kcal/mol): -2032.3428912231
Atomization energy at 298.15 K (kcal/mol): -2045.590233722
Atomization enthalpy at 298.15 K (kcal/mol): -2057.44513375
Atomization free energy at 298.15 K (kcal/mol): -1890.536524876