Molecule SMILES: COCC1=CNC(=O)C1
Rotational constants A, B, C (GHz): 6.21615, 0.75339, 0.68051
Dipole moment mu (Debye): 3.5662
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1612.7425
Zero-point vibrational energy (Hartree): 0.146763
Internal energy at 0 K (Hartree): -439.119405
Internal energy at 298.15 K (Hartree): -439.110186
Enthalpy at 298.15 K (Hartree): -439.109242
Free energy at 298.15 K (Hartree): -439.154318
Heat capacity at 298.15 K (cal/mol K): 32.623
Atomization energy at 0 K (kcal/mol): -1771.644277173
Atomization energy at 298.15 K (kcal/mol): -1781.8569861481
Atomization enthalpy at 298.15 K (kcal/mol): -1791.932898161
Atomization free energy at 298.15 K (kcal/mol): -1650.4189510081