Molecule SMILES: CN(C=O)c1cc[nH]n1
Rotational constants A, B, C (GHz): 4.2631, 1.10033, 0.87946
Dipole moment mu (Debye): 5.3147
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1246.1157
Zero-point vibrational energy (Hartree): 0.126112
Internal energy at 0 K (Hartree): -434.11023
Internal energy at 298.15 K (Hartree): -434.101944
Enthalpy at 298.15 K (Hartree): -434.100999
Free energy at 298.15 K (Hartree): -434.145268
Heat capacity at 298.15 K (cal/mol K): 29.71
Atomization energy at 0 K (kcal/mol): -1605.354392173
Atomization energy at 298.15 K (kcal/mol): -1614.374834048
Atomization enthalpy at 298.15 K (kcal/mol): -1623.264126542
Atomization free energy at 298.15 K (kcal/mol): -1497.218276239