Molecule SMILES: C1OC2COCC=C12
Rotational constants A, B, C (GHz): 4.21981, 1.99728, 1.45638
Dipole moment mu (Debye): 1.7682
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 839.8813
Zero-point vibrational energy (Hartree): 0.132372
Internal energy at 0 K (Hartree): -383.704622
Internal energy at 298.15 K (Hartree): -383.698216
Enthalpy at 298.15 K (Hartree): -383.697272
Free energy at 298.15 K (Hartree): -383.735036
Heat capacity at 298.15 K (cal/mol K): 24.936
Atomization energy at 0 K (kcal/mol): -1564.159053832
Atomization energy at 298.15 K (kcal/mol): -1574.3598401361
Atomization enthalpy at 298.15 K (kcal/mol): -1583.250387648
Atomization free energy at 298.15 K (kcal/mol): -1456.231270886