Molecule SMILES: CCN=COCC(=O)N
Rotational constants A, B, C (GHz): 3.65364, 0.66926, 0.66038
Dipole moment mu (Debye): 2.1665
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1785.891
Zero-point vibrational energy (Hartree): 0.157247
Internal energy at 0 K (Hartree): -456.372342
Internal energy at 298.15 K (Hartree): -456.361975
Enthalpy at 298.15 K (Hartree): -456.361031
Free energy at 298.15 K (Hartree): -456.409577
Heat capacity at 298.15 K (cal/mol K): 36.223
Atomization energy at 0 K (kcal/mol): -1781.4177298481
Atomization energy at 298.15 K (kcal/mol): -1791.797983726
Atomization enthalpy at 298.15 K (kcal/mol): -1802.466891744
Atomization free energy at 298.15 K (kcal/mol): -1654.655891776