Molecule SMILES: CC1CC2CC3CC1C23
Rotational constants A, B, C (GHz): 2.89464, 1.59407, 1.32457
Dipole moment mu (Debye): 0.2414
Isotropic polarizability alpha (Bohr^3): 87.4
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 1082.9973
Zero-point vibrational energy (Hartree): 0.208984
Internal energy at 0 K (Hartree): -351.149689
Internal energy at 298.15 K (Hartree): -351.142064
Enthalpy at 298.15 K (Hartree): -351.14112
Free energy at 298.15 K (Hartree): -351.181451
Heat capacity at 298.15 K (cal/mol K): 31.894
Atomization energy at 0 K (kcal/mol): -2211.9183967711
Atomization energy at 298.15 K (kcal/mol): -2227.5760013391
Atomization enthalpy at 298.15 K (kcal/mol): -2240.616893377
Atomization free energy at 298.15 K (kcal/mol): -2056.10853958