Molecule SMILES: CC1CC2OC1C21CO1
Rotational constants A, B, C (GHz): 2.48889, 1.7669, 1.37903
Dipole moment mu (Debye): 0.2477
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 1010.9529
Zero-point vibrational energy (Hartree): 0.159886
Internal energy at 0 K (Hartree): -422.980321
Internal energy at 298.15 K (Hartree): -422.972697
Enthalpy at 298.15 K (Hartree): -422.971753
Free energy at 298.15 K (Hartree): -423.012087
Heat capacity at 298.15 K (cal/mol K): 30.455
Atomization energy at 0 K (kcal/mol): -1832.9719867611
Atomization energy at 298.15 K (kcal/mol): -1845.074752844
Atomization enthalpy at 298.15 K (kcal/mol): -1855.743660862
Atomization free energy at 298.15 K (kcal/mol): -1703.394515806