Molecule SMILES: CNC1COC(=N)C1=O
Rotational constants A, B, C (GHz): 2.60013, 1.42715, 1.08861
Dipole moment mu (Debye): 4.9101
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.068
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 1139.8276
Zero-point vibrational energy (Hartree): 0.136338
Internal energy at 0 K (Hartree): -455.151411
Internal energy at 298.15 K (Hartree): -455.142774
Enthalpy at 298.15 K (Hartree): -455.14183
Free energy at 298.15 K (Hartree): -455.185203
Heat capacity at 298.15 K (cal/mol K): 31.199
Atomization energy at 0 K (kcal/mol): -1643.124158883
Atomization energy at 298.15 K (kcal/mol): -1652.812897843
Atomization enthalpy at 298.15 K (kcal/mol): -1662.2958138511
Atomization free energy at 298.15 K (kcal/mol): -1527.572769096