Molecule SMILES: OC1CC23OC(C=C2)C13
Rotational constants A, B, C (GHz): 3.11515, 1.74417, 1.52338
Dipole moment mu (Debye): 2.6993
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 909.2873
Zero-point vibrational energy (Hartree): 0.135311
Internal energy at 0 K (Hartree): -421.67508
Internal energy at 298.15 K (Hartree): -421.668019
Enthalpy at 298.15 K (Hartree): -421.667075
Free energy at 298.15 K (Hartree): -421.705984
Heat capacity at 298.15 K (cal/mol K): 29.461
Atomization energy at 0 K (kcal/mol): -1641.773132006
Atomization energy at 298.15 K (kcal/mol): -1652.4520801681
Atomization enthalpy at 298.15 K (kcal/mol): -1661.934996176
Atomization free energy at 298.15 K (kcal/mol): -1525.025710065