Molecule SMILES: C1OC1C12OC1CC=C2
Rotational constants A, B, C (GHz): 4.22758, 1.24887, 1.12688
Dipole moment mu (Debye): 2.0791
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1100.3395
Zero-point vibrational energy (Hartree): 0.135968
Internal energy at 0 K (Hartree): -421.787239
Internal energy at 298.15 K (Hartree): -421.779848
Enthalpy at 298.15 K (Hartree): -421.778904
Free energy at 298.15 K (Hartree): -421.819303
Heat capacity at 298.15 K (cal/mol K): 28.7
Atomization energy at 0 K (kcal/mol): -1712.1539139371
Atomization energy at 298.15 K (kcal/mol): -1722.6257841291
Atomization enthalpy at 298.15 K (kcal/mol): -1732.108700137
Atomization free energy at 298.15 K (kcal/mol): -1596.134402436