Molecule SMILES: CC1C2C1C1(C)CC2C1
Rotational constants A, B, C (GHz): 2.8831, 1.40992, 1.17488
Dipole moment mu (Debye): 0.095
Isotropic polarizability alpha (Bohr^3): 89.65
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0973
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 1184.7545
Zero-point vibrational energy (Hartree): 0.207345
Internal energy at 0 K (Hartree): -351.129119
Internal energy at 298.15 K (Hartree): -351.120938
Enthalpy at 298.15 K (Hartree): -351.119994
Free energy at 298.15 K (Hartree): -351.161086
Heat capacity at 298.15 K (cal/mol K): 34.076
Atomization energy at 0 K (kcal/mol): -2199.010536641
Atomization energy at 298.15 K (kcal/mol): -2214.3192462051
Atomization enthalpy at 298.15 K (kcal/mol): -2227.360138243
Atomization free energy at 298.15 K (kcal/mol): -2043.3293187951