Molecule SMILES: CN(CC1CN1)C(N)=O
Rotational constants A, B, C (GHz): 3.24391, 0.9788, 0.83176
Dipole moment mu (Debye): 3.7719
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1419.1681
Zero-point vibrational energy (Hartree): 0.171335
Internal energy at 0 K (Hartree): -436.468338
Internal energy at 298.15 K (Hartree): -436.458337
Enthalpy at 298.15 K (Hartree): -436.457393
Free energy at 298.15 K (Hartree): -436.504522
Heat capacity at 298.15 K (cal/mol K): 35.673
Atomization energy at 0 K (kcal/mol): -1829.385145317
Atomization energy at 298.15 K (kcal/mol): -1840.883620233
Atomization enthalpy at 298.15 K (kcal/mol): -1852.145524256
Atomization free energy at 298.15 K (kcal/mol): -1695.226231153