Molecule SMILES: C1C(=O)OCOC=N1
Rotational constants A, B, C (GHz): 3.70143, 2.09057, 1.47326
Dipole moment mu (Debye): 3.4216
Isotropic polarizability alpha (Bohr^3): 54.95
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 798.0543
Zero-point vibrational energy (Hartree): 0.097135
Internal energy at 0 K (Hartree): -435.762829
Internal energy at 298.15 K (Hartree): -435.756325
Enthalpy at 298.15 K (Hartree): -435.755381
Free energy at 298.15 K (Hartree): -435.793862
Heat capacity at 298.15 K (cal/mol K): 23.597
Atomization energy at 0 K (kcal/mol): -1315.747066002
Atomization energy at 298.15 K (kcal/mol): -1323.2194431741
Atomization enthalpy at 298.15 K (kcal/mol): -1330.331002671
Atomization free energy at 298.15 K (kcal/mol): -1227.700023194