Molecule SMILES: NC(=O)CC1COC=N1
Rotational constants A, B, C (GHz): 4.37744, 0.95105, 0.81135
Dipole moment mu (Debye): 3.6547
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1344.5476
Zero-point vibrational energy (Hartree): 0.137624
Internal energy at 0 K (Hartree): -455.19563
Internal energy at 298.15 K (Hartree): -455.187188
Enthalpy at 298.15 K (Hartree): -455.186244
Free energy at 298.15 K (Hartree): -455.229997
Heat capacity at 298.15 K (cal/mol K): 30.464
Atomization energy at 0 K (kcal/mol): -1670.871979354
Atomization energy at 298.15 K (kcal/mol): -1680.6830825691
Atomization enthalpy at 298.15 K (kcal/mol): -1690.165998577
Atomization free energy at 298.15 K (kcal/mol): -1555.681407242