Molecule SMILES: CC1CCC=CC11CC1
Rotational constants A, B, C (GHz): 2.41353, 1.53738, 1.24057
Dipole moment mu (Debye): 0.2426
Isotropic polarizability alpha (Bohr^3): 91.63
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1153.582
Zero-point vibrational energy (Hartree): 0.207663
Internal energy at 0 K (Hartree): -351.168447
Internal energy at 298.15 K (Hartree): -351.159912
Enthalpy at 298.15 K (Hartree): -351.158968
Free energy at 298.15 K (Hartree): -351.200967
Heat capacity at 298.15 K (cal/mol K): 34.761
Atomization energy at 0 K (kcal/mol): -2223.6892105931
Atomization energy at 298.15 K (kcal/mol): -2238.7757819711
Atomization enthalpy at 298.15 K (kcal/mol): -2251.816674009
Atomization free energy at 298.15 K (kcal/mol): -2068.3550052241