Molecule SMILES: CCN=C(C=O)N(C)C
Rotational constants A, B, C (GHz): 2.35614, 1.1644, 0.87082
Dipole moment mu (Debye): 2.6214
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1625
Electronic spatial extent r2 (Bohr^2): 1421.1126
Zero-point vibrational energy (Hartree): 0.179602
Internal energy at 0 K (Hartree): -420.405001
Internal energy at 298.15 K (Hartree): -420.394157
Enthalpy at 298.15 K (Hartree): -420.393213
Free energy at 298.15 K (Hartree): -420.441123
Heat capacity at 298.15 K (cal/mol K): 37.99
Atomization energy at 0 K (kcal/mol): -1938.2447791281
Atomization energy at 298.15 K (kcal/mol): -1950.10344421
Atomization enthalpy at 298.15 K (kcal/mol): -1961.958344238
Atomization free energy at 298.15 K (kcal/mol): -1797.669585439