Molecule SMILES: CC1CC1CO
Rotational constants A, B, C (GHz): 6.93163, 2.19523, 1.89616
Dipole moment mu (Debye): 1.3825
Isotropic polarizability alpha (Bohr^3): 57.04
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3366
Electronic spatial extent r2 (Bohr^2): 693.1326
Zero-point vibrational energy (Hartree): 0.142338
Internal energy at 0 K (Hartree): -271.614051
Internal energy at 298.15 K (Hartree): -271.606889
Enthalpy at 298.15 K (Hartree): -271.605945
Free energy at 298.15 K (Hartree): -271.644868
Heat capacity at 298.15 K (cal/mol K): 25.586
Atomization energy at 0 K (kcal/mol): -1451.354270938
Atomization energy at 298.15 K (kcal/mol): -1461.0800329291
Atomization enthalpy at 298.15 K (kcal/mol): -1469.971835459
Atomization free energy at 298.15 K (kcal/mol): -1348.818672829