Molecule SMILES: CCC1(CC2CC2)CO1
Rotational constants A, B, C (GHz): 2.91221, 0.99667, 0.82886
Dipole moment mu (Debye): 1.583
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3446
Electronic spatial extent r2 (Bohr^2): 1492.8343
Zero-point vibrational energy (Hartree): 0.204618
Internal energy at 0 K (Hartree): -388.262998
Internal energy at 298.15 K (Hartree): -388.253155
Enthalpy at 298.15 K (Hartree): -388.252211
Free energy at 298.15 K (Hartree): -388.298368
Heat capacity at 298.15 K (cal/mol K): 36.876
Atomization energy at 0 K (kcal/mol): -2146.344961289
Atomization energy at 298.15 K (kcal/mol): -2160.6101233861
Atomization enthalpy at 298.15 K (kcal/mol): -2173.651015424
Atomization free energy at 298.15 K (kcal/mol): -1992.5431328981