Molecule SMILES: CN(C=N)C(=O)C1CO1
Rotational constants A, B, C (GHz): 4.10479, 0.96659, 0.82953
Dipole moment mu (Debye): 2.5764
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1361.1053
Zero-point vibrational energy (Hartree): 0.135301
Internal energy at 0 K (Hartree): -455.142808
Internal energy at 298.15 K (Hartree): -455.133652
Enthalpy at 298.15 K (Hartree): -455.132707
Free energy at 298.15 K (Hartree): -455.177994
Heat capacity at 298.15 K (cal/mol K): 32.024
Atomization energy at 0 K (kcal/mol): -1637.725698956
Atomization energy at 298.15 K (kcal/mol): -1647.088760745
Atomization enthalpy at 298.15 K (kcal/mol): -1656.571049244
Atomization free energy at 298.15 K (kcal/mol): -1523.049056715