Molecule SMILES: CC1C=CCOC1CO
Rotational constants A, B, C (GHz): 2.42636, 1.39022, 1.00279
Dipole moment mu (Debye): 2.2665
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1238.0142
Zero-point vibrational energy (Hartree): 0.18316
Internal energy at 0 K (Hartree): -424.230438
Internal energy at 298.15 K (Hartree): -424.221464
Enthalpy at 298.15 K (Hartree): -424.220519
Free energy at 298.15 K (Hartree): -424.263895
Heat capacity at 298.15 K (cal/mol K): 34.452
Atomization energy at 0 K (kcal/mol): -1989.5800354001
Atomization energy at 298.15 K (kcal/mol): -2002.6127698211
Atomization enthalpy at 298.15 K (kcal/mol): -2014.4670423401
Atomization free energy at 298.15 K (kcal/mol): -1847.692720392