Molecule SMILES: C1CC2C3OC2(C1)C=C3
Rotational constants A, B, C (GHz): 3.14825, 1.70317, 1.59709
Dipole moment mu (Debye): 1.9907
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 932.4766
Zero-point vibrational energy (Hartree): 0.161647
Internal energy at 0 K (Hartree): -385.824072
Internal energy at 298.15 K (Hartree): -385.817334
Enthalpy at 298.15 K (Hartree): -385.81639
Free energy at 298.15 K (Hartree): -385.854956
Heat capacity at 298.15 K (cal/mol K): 28.602
Atomization energy at 0 K (kcal/mol): -1871.6001857831
Atomization energy at 298.15 K (kcal/mol): -1884.2595523491
Atomization enthalpy at 298.15 K (kcal/mol): -1894.928460367
Atomization free energy at 298.15 K (kcal/mol): -1741.7252755621