Molecule SMILES: CN=CNC(=O)C1CO1
Rotational constants A, B, C (GHz): 3.70938, 0.80481, 0.69493
Dipole moment mu (Debye): 1.5385
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1615.4407
Zero-point vibrational energy (Hartree): 0.134892
Internal energy at 0 K (Hartree): -455.154021
Internal energy at 298.15 K (Hartree): -455.144848
Enthalpy at 298.15 K (Hartree): -455.143904
Free energy at 298.15 K (Hartree): -455.188719
Heat capacity at 298.15 K (cal/mol K): 32.183
Atomization energy at 0 K (kcal/mol): -1644.761957373
Atomization energy at 298.15 K (kcal/mol): -1654.114351509
Atomization enthalpy at 298.15 K (kcal/mol): -1663.597267517
Atomization free energy at 298.15 K (kcal/mol): -1529.77909074