Molecule SMILES: OC(CNC=O)C1CN1
Rotational constants A, B, C (GHz): 4.41478, 0.7226, 0.66647
Dipole moment mu (Debye): 3.4203
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1659.7089
Zero-point vibrational energy (Hartree): 0.159503
Internal energy at 0 K (Hartree): -456.333912
Internal energy at 298.15 K (Hartree): -456.3244
Enthalpy at 298.15 K (Hartree): -456.323456
Free energy at 298.15 K (Hartree): -456.369563
Heat capacity at 298.15 K (cal/mol K): 34.025
Atomization energy at 0 K (kcal/mol): -1757.302558978
Atomization energy at 298.15 K (kcal/mol): -1768.2193330511
Atomization enthalpy at 298.15 K (kcal/mol): -1778.8882410691
Atomization free energy at 298.15 K (kcal/mol): -1629.54674665