Molecule SMILES: CC1CC2CCC2=C1C
Rotational constants A, B, C (GHz): 2.60377, 1.43322, 1.02216
Dipole moment mu (Debye): 0.1513
Isotropic polarizability alpha (Bohr^3): 94.21
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1263.113
Zero-point vibrational energy (Hartree): 0.206324
Internal energy at 0 K (Hartree): -351.154872
Internal energy at 298.15 K (Hartree): -351.145873
Enthalpy at 298.15 K (Hartree): -351.144929
Free energy at 298.15 K (Hartree): -351.188157
Heat capacity at 298.15 K (cal/mol K): 35.281
Atomization energy at 0 K (kcal/mol): -2215.1707759181
Atomization energy at 298.15 K (kcal/mol): -2229.9661831201
Atomization enthalpy at 298.15 K (kcal/mol): -2243.007075158
Atomization free energy at 298.15 K (kcal/mol): -2060.316614934