Molecule SMILES: CC1COCOC1=O
Rotational constants A, B, C (GHz): 2.85502, 2.29086, 1.49497
Dipole moment mu (Debye): 3.3955
Isotropic polarizability alpha (Bohr^3): 60.48
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 852.5555
Zero-point vibrational energy (Hartree): 0.131534
Internal energy at 0 K (Hartree): -420.914026
Internal energy at 298.15 K (Hartree): -420.906661
Enthalpy at 298.15 K (Hartree): -420.905717
Free energy at 298.15 K (Hartree): -420.945952
Heat capacity at 298.15 K (cal/mol K): 26.908
Atomization energy at 0 K (kcal/mol): -1558.886095705
Atomization energy at 298.15 K (kcal/mol): -1568.484473369
Atomization enthalpy at 298.15 K (kcal/mol): -1577.375020881
Atomization free energy at 298.15 K (kcal/mol): -1451.651082695