Molecule SMILES: C1CC2(C1)C=CCCO2
Rotational constants A, B, C (GHz): 3.48123, 1.28945, 1.14002
Dipole moment mu (Debye): 0.9954
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1166.8082
Zero-point vibrational energy (Hartree): 0.184354
Internal energy at 0 K (Hartree): -387.090951
Internal energy at 298.15 K (Hartree): -387.083027
Enthalpy at 298.15 K (Hartree): -387.082083
Free energy at 298.15 K (Hartree): -387.123312
Heat capacity at 298.15 K (cal/mol K): 31.816
Atomization energy at 0 K (kcal/mol): -2038.7265402801
Atomization energy at 298.15 K (kcal/mol): -2052.4187866601
Atomization enthalpy at 298.15 K (kcal/mol): -2064.273686688
Atomization free energy at 298.15 K (kcal/mol): -1896.40749908