Molecule SMILES: NC(=O)OC1C2COC12
Rotational constants A, B, C (GHz): 3.67226, 1.14893, 1.09025
Dipole moment mu (Debye): 2.5616
Isotropic polarizability alpha (Bohr^3): 64.66
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1141.4832
Zero-point vibrational energy (Hartree): 0.12414
Internal energy at 0 K (Hartree): -475.008221
Internal energy at 298.15 K (Hartree): -475.000077
Enthalpy at 298.15 K (Hartree): -474.999133
Free energy at 298.15 K (Hartree): -475.042104
Heat capacity at 298.15 K (cal/mol K): 29.96
Atomization energy at 0 K (kcal/mol): -1565.542083668
Atomization energy at 298.15 K (kcal/mol): -1574.651631821
Atomization enthalpy at 298.15 K (kcal/mol): -1583.541551824
Atomization free energy at 298.15 K (kcal/mol): -1456.785361333