Molecule SMILES: CN(C=O)c1c[nH]nn1
Rotational constants A, B, C (GHz): 4.33763, 1.09909, 0.8818
Dipole moment mu (Debye): 6.0474
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1224.4372
Zero-point vibrational energy (Hartree): 0.114029
Internal energy at 0 K (Hartree): -450.144358
Internal energy at 298.15 K (Hartree): -450.13631
Enthalpy at 298.15 K (Hartree): -450.135365
Free energy at 298.15 K (Hartree): -450.177798
Heat capacity at 298.15 K (cal/mol K): 28.644
Atomization energy at 0 K (kcal/mol): -1478.1658479811
Atomization energy at 298.15 K (kcal/mol): -1486.446456745
Atomization enthalpy at 298.15 K (kcal/mol): -1494.742753234
Atomization free energy at 298.15 K (kcal/mol): -1375.404346632