Molecule SMILES: OC1CC2(C1)OCC=C2
Rotational constants A, B, C (GHz): 3.78391, 1.21087, 1.08236
Dipole moment mu (Debye): 1.2698
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1159.5422
Zero-point vibrational energy (Hartree): 0.159287
Internal energy at 0 K (Hartree): -423.015557
Internal energy at 298.15 K (Hartree): -423.007496
Enthalpy at 298.15 K (Hartree): -423.006552
Free energy at 298.15 K (Hartree): -423.048153
Heat capacity at 298.15 K (cal/mol K): 31.609
Atomization energy at 0 K (kcal/mol): -1855.0828938851
Atomization energy at 298.15 K (kcal/mol): -1866.9114385351
Atomization enthalpy at 298.15 K (kcal/mol): -1877.580346553
Atomization free energy at 298.15 K (kcal/mol): -1726.0262554