Molecule SMILES: CC1C(C)C(C)C1C
Rotational constants A, B, C (GHz): 2.47935, 1.8545, 1.40227
Dipole moment mu (Debye): 0.1352
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3394
Electronic spatial extent r2 (Bohr^2): 1060.8972
Zero-point vibrational energy (Hartree): 0.222769
Internal energy at 0 K (Hartree): -314.273009
Internal energy at 298.15 K (Hartree): -314.263404
Enthalpy at 298.15 K (Hartree): -314.26246
Free energy at 298.15 K (Hartree): -314.306211
Heat capacity at 298.15 K (cal/mol K): 36.952
Atomization energy at 0 K (kcal/mol): -2192.808237685
Atomization energy at 298.15 K (kcal/mol): -2208.111299668
Atomization enthalpy at 298.15 K (kcal/mol): -2221.74581522
Atomization free energy at 298.15 K (kcal/mol): -2033.6581500871