Molecule SMILES: CCC(=O)N(C)C=NC
Rotational constants A, B, C (GHz): 4.04429, 0.79758, 0.67736
Dipole moment mu (Debye): 2.1137
Isotropic polarizability alpha (Bohr^3): 87.12
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1710.8913
Zero-point vibrational energy (Hartree): 0.180282
Internal energy at 0 K (Hartree): -420.44834
Internal energy at 298.15 K (Hartree): -420.437421
Enthalpy at 298.15 K (Hartree): -420.436476
Free energy at 298.15 K (Hartree): -420.484999
Heat capacity at 298.15 K (cal/mol K): 37.784
Atomization energy at 0 K (kcal/mol): -1965.440391679
Atomization energy at 298.15 K (kcal/mol): -1977.251993586
Atomization enthalpy at 298.15 K (kcal/mol): -1989.106266105
Atomization free energy at 298.15 K (kcal/mol): -1825.2021703231