Molecule SMILES: CN=C1NC(=O)C(C)=C1
Rotational constants A, B, C (GHz): 3.61593, 1.12206, 0.86553
Dipole moment mu (Debye): 1.201
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0674
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1320.5912
Zero-point vibrational energy (Hartree): 0.135418
Internal energy at 0 K (Hartree): -418.0745
Internal energy at 298.15 K (Hartree): -418.065316
Enthalpy at 298.15 K (Hartree): -418.064372
Free energy at 298.15 K (Hartree): -418.109324
Heat capacity at 298.15 K (cal/mol K): 32.408
Atomization energy at 0 K (kcal/mol): -1731.537666947
Atomization energy at 298.15 K (kcal/mol): -1740.883785993
Atomization enthalpy at 298.15 K (kcal/mol): -1750.366702001
Atomization free energy at 298.15 K (kcal/mol): -1616.88989012