Molecule SMILES: N=COC(=O)C1CO1
Rotational constants A, B, C (GHz): 3.93975, 1.40342, 1.11131
Dipole moment mu (Debye): 1.6111
Isotropic polarizability alpha (Bohr^3): 57.98
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1018.5108
Zero-point vibrational energy (Hartree): 0.094112
Internal energy at 0 K (Hartree): -435.733849
Internal energy at 298.15 K (Hartree): -435.726176
Enthalpy at 298.15 K (Hartree): -435.725232
Free energy at 298.15 K (Hartree): -435.766883
Heat capacity at 298.15 K (cal/mol K): 25.929
Atomization energy at 0 K (kcal/mol): -1297.5618551821
Atomization energy at 298.15 K (kcal/mol): -1304.300674333
Atomization enthalpy at 298.15 K (kcal/mol): -1311.41223383
Atomization free energy at 298.15 K (kcal/mol): -1210.770457883