Molecule SMILES: C1C2C=CC3CCOC123
Rotational constants A, B, C (GHz): 2.77145, 1.91965, 1.39545
Dipole moment mu (Debye): 1.1764
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 966.395
Zero-point vibrational energy (Hartree): 0.162233
Internal energy at 0 K (Hartree): -385.889597
Internal energy at 298.15 K (Hartree): -385.882693
Enthalpy at 298.15 K (Hartree): -385.881749
Free energy at 298.15 K (Hartree): -385.920672
Heat capacity at 298.15 K (cal/mol K): 28.643
Atomization energy at 0 K (kcal/mol): -1912.717713008
Atomization energy at 298.15 K (kcal/mol): -1925.2729130801
Atomization enthalpy at 298.15 K (kcal/mol): -1935.941821098
Atomization free energy at 298.15 K (kcal/mol): -1782.9626570061