Molecule SMILES: C1CC2=CCOCC12
Rotational constants A, B, C (GHz): 4.05677, 1.94004, 1.4195
Dipole moment mu (Debye): 1.4368
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 891.0574
Zero-point vibrational energy (Hartree): 0.156231
Internal energy at 0 K (Hartree): -347.790552
Internal energy at 298.15 K (Hartree): -347.78389
Enthalpy at 298.15 K (Hartree): -347.782946
Free energy at 298.15 K (Hartree): -347.821135
Heat capacity at 298.15 K (cal/mol K): 26.597
Atomization energy at 0 K (kcal/mol): -1754.414135051
Atomization energy at 298.15 K (kcal/mol): -1766.2320120481
Atomization enthalpy at 298.15 K (kcal/mol): -1776.30855157
Atomization free energy at 298.15 K (kcal/mol): -1633.4774630261