Molecule SMILES: CCCN(C=NC)C=O
Rotational constants A, B, C (GHz): 1.59502, 1.19165, 0.72081
Dipole moment mu (Debye): 2.2598
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1624.5072
Zero-point vibrational energy (Hartree): 0.181045
Internal energy at 0 K (Hartree): -420.443347
Internal energy at 298.15 K (Hartree): -420.43279
Enthalpy at 298.15 K (Hartree): -420.431846
Free energy at 298.15 K (Hartree): -420.479603
Heat capacity at 298.15 K (cal/mol K): 36.864
Atomization energy at 0 K (kcal/mol): -1962.3072392421
Atomization energy at 298.15 K (kcal/mol): -1974.3459994071
Atomization enthalpy at 298.15 K (kcal/mol): -1986.200899435
Atomization free energy at 298.15 K (kcal/mol): -1821.816131759