Molecule SMILES: CCN=C(C)NC=O
Rotational constants A, B, C (GHz): 5.69365, 0.95205, 0.86705
Dipole moment mu (Debye): 1.7829
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1343.44
Zero-point vibrational energy (Hartree): 0.15241
Internal energy at 0 K (Hartree): -381.160474
Internal energy at 298.15 K (Hartree): -381.151057
Enthalpy at 298.15 K (Hartree): -381.150112
Free energy at 298.15 K (Hartree): -381.196197
Heat capacity at 298.15 K (cal/mol K): 32.401
Atomization energy at 0 K (kcal/mol): -1688.9925567471
Atomization energy at 298.15 K (kcal/mol): -1699.080391431
Atomization enthalpy at 298.15 K (kcal/mol): -1709.156303444
Atomization free energy at 298.15 K (kcal/mol): -1570.665067144