Molecule SMILES: C1CCC2OC(C1)C=C2
Rotational constants A, B, C (GHz): 2.28037, 2.02982, 1.4695
Dipole moment mu (Debye): 1.3944
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 993.8246
Zero-point vibrational energy (Hartree): 0.18643
Internal energy at 0 K (Hartree): -387.111341
Internal energy at 298.15 K (Hartree): -387.104128
Enthalpy at 298.15 K (Hartree): -387.103184
Free energy at 298.15 K (Hartree): -387.142511
Heat capacity at 298.15 K (cal/mol K): 30.227
Atomization energy at 0 K (kcal/mol): -2051.52144879
Atomization energy at 298.15 K (kcal/mol): -2065.6598540691
Atomization enthalpy at 298.15 K (kcal/mol): -2077.514754097
Atomization free energy at 298.15 K (kcal/mol): -1908.4550443711