Molecule SMILES: CC1OC2(CCC2)C=C1
Rotational constants A, B, C (GHz): 3.77857, 1.15367, 1.0735
Dipole moment mu (Debye): 1.196
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1238.1828
Zero-point vibrational energy (Hartree): 0.182649
Internal energy at 0 K (Hartree): -387.094977
Internal energy at 298.15 K (Hartree): -387.086533
Enthalpy at 298.15 K (Hartree): -387.085589
Free energy at 298.15 K (Hartree): -387.128073
Heat capacity at 298.15 K (cal/mol K): 33.133
Atomization energy at 0 K (kcal/mol): -2041.252891514
Atomization energy at 298.15 K (kcal/mol): -2054.618833214
Atomization enthalpy at 298.15 K (kcal/mol): -2066.473733242
Atomization free energy at 298.15 K (kcal/mol): -1899.395069429