Molecule SMILES: CCC12OC3C(C=C1)C23
Rotational constants A, B, C (GHz): 3.44088, 1.50848, 1.31241
Dipole moment mu (Debye): 1.3525
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1036.7513
Zero-point vibrational energy (Hartree): 0.159362
Internal energy at 0 K (Hartree): -385.85245
Internal energy at 298.15 K (Hartree): -385.844857
Enthalpy at 298.15 K (Hartree): -385.843913
Free energy at 298.15 K (Hartree): -385.884271
Heat capacity at 298.15 K (cal/mol K): 30.812
Atomization energy at 0 K (kcal/mol): -1889.407636185
Atomization energy at 298.15 K (kcal/mol): -1901.530482556
Atomization enthalpy at 298.15 K (kcal/mol): -1912.199390574
Atomization free energy at 298.15 K (kcal/mol): -1760.120701897