Molecule SMILES: OC1C2CC1C1CC21
Rotational constants A, B, C (GHz): 4.06345, 1.95669, 1.80896
Dipole moment mu (Debye): 1.6729
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 803.4624
Zero-point vibrational energy (Hartree): 0.156237
Internal energy at 0 K (Hartree): -347.753069
Internal energy at 298.15 K (Hartree): -347.746689
Enthalpy at 298.15 K (Hartree): -347.745745
Free energy at 298.15 K (Hartree): -347.783056
Heat capacity at 298.15 K (cal/mol K): 26.952
Atomization energy at 0 K (kcal/mol): -1730.893215204
Atomization energy at 298.15 K (kcal/mol): -1742.8880497391
Atomization enthalpy at 298.15 K (kcal/mol): -1752.964589261
Atomization free energy at 298.15 K (kcal/mol): -1609.582547815