Molecule SMILES: CCC1CC2(CCC2)O1
Rotational constants A, B, C (GHz): 4.2944, 0.89151, 0.87733
Dipole moment mu (Debye): 1.3955
Isotropic polarizability alpha (Bohr^3): 86.38
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1483.2991
Zero-point vibrational energy (Hartree): 0.205411
Internal energy at 0 K (Hartree): -388.2791
Internal energy at 298.15 K (Hartree): -388.269801
Enthalpy at 298.15 K (Hartree): -388.268857
Free energy at 298.15 K (Hartree): -388.313856
Heat capacity at 298.15 K (cal/mol K): 35.333
Atomization energy at 0 K (kcal/mol): -2156.4491112071
Atomization energy at 298.15 K (kcal/mol): -2171.0556382001
Atomization enthalpy at 298.15 K (kcal/mol): -2184.096530238
Atomization free energy at 298.15 K (kcal/mol): -2002.2619922901