Molecule SMILES: COCC1CC=CC1C
Rotational constants A, B, C (GHz): 2.6067, 1.085, 0.86174
Dipole moment mu (Debye): 0.8905
Isotropic polarizability alpha (Bohr^3): 87.59
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1447.9661
Zero-point vibrational energy (Hartree): 0.205747
Internal energy at 0 K (Hartree): -388.293436
Internal energy at 298.15 K (Hartree): -388.283765
Enthalpy at 298.15 K (Hartree): -388.28282
Free energy at 298.15 K (Hartree): -388.328198
Heat capacity at 298.15 K (cal/mol K): 36.094
Atomization energy at 0 K (kcal/mol): -2165.445080231
Atomization energy at 298.15 K (kcal/mol): -2179.8181738761
Atomization enthalpy at 298.15 K (kcal/mol): -2192.858438405
Atomization free energy at 298.15 K (kcal/mol): -2011.261726368