Molecule SMILES: CCN=C(C(=O)CO)N
Rotational constants A, B, C (GHz): 3.16974, 0.87299, 0.73132
Dipole moment mu (Debye): 3.942
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1569.8548
Zero-point vibrational energy (Hartree): 0.157069
Internal energy at 0 K (Hartree): -456.3663
Internal energy at 298.15 K (Hartree): -456.355839
Enthalpy at 298.15 K (Hartree): -456.354895
Free energy at 298.15 K (Hartree): -456.402347
Heat capacity at 298.15 K (cal/mol K): 37.156
Atomization energy at 0 K (kcal/mol): -1777.62632047
Atomization energy at 298.15 K (kcal/mol): -1787.947588502
Atomization enthalpy at 298.15 K (kcal/mol): -1798.61649652
Atomization free energy at 298.15 K (kcal/mol): -1650.119001706