Molecule SMILES: CCC12CC1C=C(C)C2
Rotational constants A, B, C (GHz): 3.11329, 1.1292, 0.93716
Dipole moment mu (Debye): 0.2753
Isotropic polarizability alpha (Bohr^3): 91.94
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1374.9005
Zero-point vibrational energy (Hartree): 0.20571
Internal energy at 0 K (Hartree): -351.17137
Internal energy at 298.15 K (Hartree): -351.162092
Enthalpy at 298.15 K (Hartree): -351.161148
Free energy at 298.15 K (Hartree): -351.205073
Heat capacity at 298.15 K (cal/mol K): 36.143
Atomization energy at 0 K (kcal/mol): -2225.5234194001
Atomization energy at 298.15 K (kcal/mol): -2240.1437515911
Atomization enthalpy at 298.15 K (kcal/mol): -2253.184643629
Atomization free energy at 298.15 K (kcal/mol): -2070.9315571781