Molecule SMILES: CCC1(CO1)C1CC1
Rotational constants A, B, C (GHz): 3.89004, 1.48426, 1.25308
Dipole moment mu (Debye): 1.6662
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3531
Electronic spatial extent r2 (Bohr^2): 1053.1394
Zero-point vibrational energy (Hartree): 0.176332
Internal energy at 0 K (Hartree): -348.976894
Internal energy at 298.15 K (Hartree): -348.968436
Enthalpy at 298.15 K (Hartree): -348.967491
Free energy at 298.15 K (Hartree): -349.009796
Heat capacity at 298.15 K (cal/mol K): 31.949
Atomization energy at 0 K (kcal/mol): -1871.0027972151
Atomization energy at 298.15 K (kcal/mol): -1883.4707735361
Atomization enthalpy at 298.15 K (kcal/mol): -1894.732677559
Atomization free energy at 298.15 K (kcal/mol): -1738.150356789