Molecule SMILES: C1C2COCC=CC12
Rotational constants A, B, C (GHz): 3.03811, 2.39219, 1.57892
Dipole moment mu (Debye): 1.0764
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 847.1195
Zero-point vibrational energy (Hartree): 0.156363
Internal energy at 0 K (Hartree): -347.789573
Internal energy at 298.15 K (Hartree): -347.782784
Enthalpy at 298.15 K (Hartree): -347.781839
Free energy at 298.15 K (Hartree): -347.820449
Heat capacity at 298.15 K (cal/mol K): 26.975
Atomization energy at 0 K (kcal/mol): -1753.7998037401
Atomization energy at 298.15 K (kcal/mol): -1765.537987094
Atomization enthalpy at 298.15 K (kcal/mol): -1775.613899107
Atomization free energy at 298.15 K (kcal/mol): -1633.046991852