Molecule SMILES: CCOC(=NCC=O)N
Rotational constants A, B, C (GHz): 4.01986, 0.7948, 0.72727
Dipole moment mu (Debye): 1.2227
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1599.7233
Zero-point vibrational energy (Hartree): 0.157481
Internal energy at 0 K (Hartree): -456.365545
Internal energy at 298.15 K (Hartree): -456.355417
Enthalpy at 298.15 K (Hartree): -456.354473
Free energy at 298.15 K (Hartree): -456.401324
Heat capacity at 298.15 K (cal/mol K): 35.716
Atomization energy at 0 K (kcal/mol): -1777.152551175
Atomization energy at 298.15 K (kcal/mol): -1787.682779704
Atomization enthalpy at 298.15 K (kcal/mol): -1798.351687722
Atomization free energy at 298.15 K (kcal/mol): -1649.477059999