Molecule SMILES: CCC1OC1CC1CC1
Rotational constants A, B, C (GHz): 3.72254, 0.74357, 0.73235
Dipole moment mu (Debye): 1.6414
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0956
HOMO-LUMO gap (Hartree): 0.3501
Electronic spatial extent r2 (Bohr^2): 1717.4207
Zero-point vibrational energy (Hartree): 0.204649
Internal energy at 0 K (Hartree): -388.263567
Internal energy at 298.15 K (Hartree): -388.253584
Enthalpy at 298.15 K (Hartree): -388.25264
Free energy at 298.15 K (Hartree): -388.299656
Heat capacity at 298.15 K (cal/mol K): 36.631
Atomization energy at 0 K (kcal/mol): -2146.7020139101
Atomization energy at 298.15 K (kcal/mol): -2160.879324747
Atomization enthalpy at 298.15 K (kcal/mol): -2173.920216785
Atomization free energy at 298.15 K (kcal/mol): -1993.35136449