Molecule SMILES: CCN(C)C(=O)NC=N
Rotational constants A, B, C (GHz): 3.56545, 0.86799, 0.74925
Dipole moment mu (Debye): 3.1003
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1560.9405
Zero-point vibrational energy (Hartree): 0.1704
Internal energy at 0 K (Hartree): -436.511818
Internal energy at 298.15 K (Hartree): -436.501202
Enthalpy at 298.15 K (Hartree): -436.500258
Free energy at 298.15 K (Hartree): -436.548734
Heat capacity at 298.15 K (cal/mol K): 36.586
Atomization energy at 0 K (kcal/mol): -1856.669236637
Atomization energy at 298.15 K (kcal/mol): -1867.781793518
Atomization enthalpy at 298.15 K (kcal/mol): -1879.043697541
Atomization free energy at 298.15 K (kcal/mol): -1722.9696590611