Molecule SMILES: CC1CC2OC12CO
Rotational constants A, B, C (GHz): 3.06972, 1.85824, 1.42796
Dipole moment mu (Debye): 1.732
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 932.2652
Zero-point vibrational energy (Hartree): 0.152778
Internal energy at 0 K (Hartree): -384.902399
Internal energy at 298.15 K (Hartree): -384.894228
Enthalpy at 298.15 K (Hartree): -384.893283
Free energy at 298.15 K (Hartree): -384.935013
Heat capacity at 298.15 K (cal/mol K): 30.461
Atomization energy at 0 K (kcal/mol): -1687.9232814111
Atomization energy at 298.15 K (kcal/mol): -1698.793619818
Atomization enthalpy at 298.15 K (kcal/mol): -1708.869531831
Atomization free energy at 298.15 K (kcal/mol): -1568.0050564931