Molecule SMILES: CCC1=CC2OC3C2C13
Rotational constants A, B, C (GHz): 3.95627, 1.21824, 1.1137
Dipole moment mu (Debye): 1.6627
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1162.287
Zero-point vibrational energy (Hartree): 0.159875
Internal energy at 0 K (Hartree): -385.849619
Internal energy at 298.15 K (Hartree): -385.841994
Enthalpy at 298.15 K (Hartree): -385.84105
Free energy at 298.15 K (Hartree): -385.882001
Heat capacity at 298.15 K (cal/mol K): 30.296
Atomization energy at 0 K (kcal/mol): -1887.6311582061
Atomization energy at 298.15 K (kcal/mol): -1899.7339242891
Atomization enthalpy at 298.15 K (kcal/mol): -1910.402832307
Atomization free energy at 298.15 K (kcal/mol): -1758.6962564671