Molecule SMILES: CC1(CO)COC(=O)N1
Rotational constants A, B, C (GHz): 2.62339, 1.30997, 1.12005
Dipole moment mu (Debye): 5.3004
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1144.8897
Zero-point vibrational energy (Hartree): 0.147761
Internal energy at 0 K (Hartree): -476.273762
Internal energy at 298.15 K (Hartree): -476.264863
Enthalpy at 298.15 K (Hartree): -476.263919
Free energy at 298.15 K (Hartree): -476.30731
Heat capacity at 298.15 K (cal/mol K): 33
Atomization energy at 0 K (kcal/mol): -1731.8288311231
Atomization energy at 298.15 K (kcal/mol): -1742.241715469
Atomization enthalpy at 298.15 K (kcal/mol): -1752.317627482
Atomization free energy at 298.15 K (kcal/mol): -1609.490931501