Molecule SMILES: CC1(CO)OCC11CO1
Rotational constants A, B, C (GHz): 2.6357, 1.28487, 1.23766
Dipole moment mu (Debye): 2.5866
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1127.8178
Zero-point vibrational energy (Hartree): 0.157224
Internal energy at 0 K (Hartree): -460.117882
Internal energy at 298.15 K (Hartree): -460.108812
Enthalpy at 298.15 K (Hartree): -460.107868
Free energy at 298.15 K (Hartree): -460.151574
Heat capacity at 298.15 K (cal/mol K): 33.963
Atomization energy at 0 K (kcal/mol): -1782.6168995471
Atomization energy at 298.15 K (kcal/mol): -1793.811660107
Atomization enthalpy at 298.15 K (kcal/mol): -1804.480568125
Atomization free energy at 298.15 K (kcal/mol): -1653.991987254