Molecule SMILES: CC1CC11CCC(C)=C1
Rotational constants A, B, C (GHz): 3.6082, 0.99971, 0.90876
Dipole moment mu (Debye): 0.2194
Isotropic polarizability alpha (Bohr^3): 95.13
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1429.8056
Zero-point vibrational energy (Hartree): 0.205618
Internal energy at 0 K (Hartree): -351.17186
Internal energy at 298.15 K (Hartree): -351.162371
Enthalpy at 298.15 K (Hartree): -351.161427
Free energy at 298.15 K (Hartree): -351.206026
Heat capacity at 298.15 K (cal/mol K): 36.369
Atomization energy at 0 K (kcal/mol): -2225.83089881
Atomization energy at 298.15 K (kcal/mol): -2240.3188266021
Atomization enthalpy at 298.15 K (kcal/mol): -2253.35971864
Atomization free energy at 298.15 K (kcal/mol): -2071.5295732551