Molecule SMILES: CC12CC1C1CCC21
Rotational constants A, B, C (GHz): 3.94535, 1.8622, 1.65999
Dipole moment mu (Debye): 0.286
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 886.9568
Zero-point vibrational energy (Hartree): 0.178236
Internal energy at 0 K (Hartree): -311.822022
Internal energy at 298.15 K (Hartree): -311.814901
Enthalpy at 298.15 K (Hartree): -311.813957
Free energy at 298.15 K (Hartree): -311.852754
Heat capacity at 298.15 K (cal/mol K): 29.255
Atomization energy at 0 K (kcal/mol): -1910.49507613
Atomization energy at 298.15 K (kcal/mol): -1923.8026594931
Atomization enthalpy at 298.15 K (kcal/mol): -1935.065191025
Atomization free energy at 298.15 K (kcal/mol): -1776.5369648461