Molecule SMILES: C1CC2=C(C1)COCC2
Rotational constants A, B, C (GHz): 3.20716, 1.37621, 1.01774
Dipole moment mu (Debye): 1.301
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1203.6728
Zero-point vibrational energy (Hartree): 0.185773
Internal energy at 0 K (Hartree): -387.12043
Internal energy at 298.15 K (Hartree): -387.112598
Enthalpy at 298.15 K (Hartree): -387.111654
Free energy at 298.15 K (Hartree): -387.152782
Heat capacity at 298.15 K (cal/mol K): 30.799
Atomization energy at 0 K (kcal/mol): -2057.2248780911
Atomization energy at 298.15 K (kcal/mol): -2070.9748552991
Atomization enthalpy at 298.15 K (kcal/mol): -2082.829755327
Atomization free energy at 298.15 K (kcal/mol): -1914.9001893101