Molecule SMILES: CN(C)C1C=CNC1=O
Rotational constants A, B, C (GHz): 2.58844, 1.52445, 1.01252
Dipole moment mu (Debye): 3.1213
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1178.7258
Zero-point vibrational energy (Hartree): 0.159262
Internal energy at 0 K (Hartree): -419.227427
Internal energy at 298.15 K (Hartree): -419.218522
Enthalpy at 298.15 K (Hartree): -419.217578
Free energy at 298.15 K (Hartree): -419.261091
Heat capacity at 298.15 K (cal/mol K): 33.445
Atomization energy at 0 K (kcal/mol): -1827.158115876
Atomization energy at 298.15 K (kcal/mol): -1838.4564154211
Atomization enthalpy at 298.15 K (kcal/mol): -1849.125323439
Atomization free energy at 298.15 K (kcal/mol): -1698.4114668371