Molecule SMILES: CC1CC1C1OC1CO
Rotational constants A, B, C (GHz): 3.99147, 0.79415, 0.72583
Dipole moment mu (Debye): 2.272
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 1617.022
Zero-point vibrational energy (Hartree): 0.181121
Internal energy at 0 K (Hartree): -424.186518
Internal energy at 298.15 K (Hartree): -424.176695
Enthalpy at 298.15 K (Hartree): -424.175751
Free energy at 298.15 K (Hartree): -424.222432
Heat capacity at 298.15 K (cal/mol K): 35.82
Atomization energy at 0 K (kcal/mol): -1962.01984012
Atomization energy at 298.15 K (kcal/mol): -1974.5198194001
Atomization enthalpy at 298.15 K (kcal/mol): -1986.374719428
Atomization free energy at 298.15 K (kcal/mol): -1821.6743147251