Molecule SMILES: C1C(CN1C=O)NC=O
Rotational constants A, B, C (GHz): 6.39197, 0.69379, 0.67213
Dipole moment mu (Debye): 3.2245
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1612.668
Zero-point vibrational energy (Hartree): 0.135912
Internal energy at 0 K (Hartree): -455.173882
Internal energy at 298.15 K (Hartree): -455.164742
Enthalpy at 298.15 K (Hartree): -455.163798
Free energy at 298.15 K (Hartree): -455.21053
Heat capacity at 298.15 K (cal/mol K): 30.944
Atomization energy at 0 K (kcal/mol): -1657.224913622
Atomization energy at 298.15 K (kcal/mol): -1666.598015555
Atomization enthalpy at 298.15 K (kcal/mol): -1676.080931563
Atomization free energy at 298.15 K (kcal/mol): -1543.465689539