Molecule SMILES: CN(C=O)c1cnco1
Rotational constants A, B, C (GHz): 4.2993, 1.06517, 0.91937
Dipole moment mu (Debye): 2.2426
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1219.1069
Zero-point vibrational energy (Hartree): 0.113292
Internal energy at 0 K (Hartree): -453.992961
Internal energy at 298.15 K (Hartree): -453.984826
Enthalpy at 298.15 K (Hartree): -453.983881
Free energy at 298.15 K (Hartree): -454.026786
Heat capacity at 298.15 K (cal/mol K): 28.324
Atomization energy at 0 K (kcal/mol): -1544.037977747
Atomization energy at 298.15 K (kcal/mol): -1552.264620737
Atomization enthalpy at 298.15 K (kcal/mol): -1560.560917226
Atomization free energy at 298.15 K (kcal/mol): -1441.878257529