Molecule SMILES: C1CCc2c(n[nH]n2)C1
Rotational constants A, B, C (GHz): 3.37385, 1.54625, 1.10792
Dipole moment mu (Debye): 0.8733
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1073.9984
Zero-point vibrational energy (Hartree): 0.152968
Internal energy at 0 K (Hartree): -398.164995
Internal energy at 298.15 K (Hartree): -398.158061
Enthalpy at 298.15 K (Hartree): -398.157117
Free energy at 298.15 K (Hartree): -398.196291
Heat capacity at 298.15 K (cal/mol K): 27.689
Atomization energy at 0 K (kcal/mol): -1776.053155407
Atomization energy at 298.15 K (kcal/mol): -1787.699722447
Atomization enthalpy at 298.15 K (kcal/mol): -1797.7756344601
Atomization free energy at 298.15 K (kcal/mol): -1652.453962695