Molecule SMILES: CCC1C=CCC2OC12
Rotational constants A, B, C (GHz): 3.07938, 1.2611, 0.99029
Dipole moment mu (Debye): 1.6216
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1264.8201
Zero-point vibrational energy (Hartree): 0.183539
Internal energy at 0 K (Hartree): -387.093439
Internal energy at 298.15 K (Hartree): -387.084914
Enthalpy at 298.15 K (Hartree): -387.08397
Free energy at 298.15 K (Hartree): -387.126836
Heat capacity at 298.15 K (cal/mol K): 32.841
Atomization energy at 0 K (kcal/mol): -2040.2877826721
Atomization energy at 298.15 K (kcal/mol): -2053.6028961431
Atomization enthalpy at 298.15 K (kcal/mol): -2065.457796171
Atomization free energy at 298.15 K (kcal/mol): -1898.6188407961