Molecule SMILES: C1C2C=C3COC3C12
Rotational constants A, B, C (GHz): 4.38074, 2.16101, 1.77526
Dipole moment mu (Debye): 1.4272
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 763.1323
Zero-point vibrational energy (Hartree): 0.132757
Internal energy at 0 K (Hartree): -346.549123
Internal energy at 298.15 K (Hartree): -346.543173
Enthalpy at 298.15 K (Hartree): -346.542229
Free energy at 298.15 K (Hartree): -346.578913
Heat capacity at 298.15 K (cal/mol K): 24.264
Atomization energy at 0 K (kcal/mol): -1603.2578846041
Atomization energy at 298.15 K (kcal/mol): -1613.7454425211
Atomization enthalpy at 298.15 K (kcal/mol): -1622.635990033
Atomization free energy at 298.15 K (kcal/mol): -1495.1945597141