Molecule SMILES: CC1C=C(C)CC11CC1
Rotational constants A, B, C (GHz): 2.48846, 1.35457, 1.02338
Dipole moment mu (Debye): 0.3465
Isotropic polarizability alpha (Bohr^3): 92.21
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1291.1818
Zero-point vibrational energy (Hartree): 0.205568
Internal energy at 0 K (Hartree): -351.168231
Internal energy at 298.15 K (Hartree): -351.158941
Enthalpy at 298.15 K (Hartree): -351.157997
Free energy at 298.15 K (Hartree): -351.202015
Heat capacity at 298.15 K (cal/mol K): 36.285
Atomization energy at 0 K (kcal/mol): -2223.553668649
Atomization energy at 298.15 K (kcal/mol): -2238.1664707321
Atomization enthalpy at 298.15 K (kcal/mol): -2251.20736277
Atomization free energy at 298.15 K (kcal/mol): -2069.0126346561