Molecule SMILES: CCC(=O)NC(=N)C
Rotational constants A, B, C (GHz): 5.03435, 1.09723, 0.91604
Dipole moment mu (Debye): 0.8694
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1271.2964
Zero-point vibrational energy (Hartree): 0.152717
Internal energy at 0 K (Hartree): -381.177126
Internal energy at 298.15 K (Hartree): -381.167702
Enthalpy at 298.15 K (Hartree): -381.166757
Free energy at 298.15 K (Hartree): -381.212432
Heat capacity at 298.15 K (cal/mol K): 32.643
Atomization energy at 0 K (kcal/mol): -1699.441836615
Atomization energy at 298.15 K (kcal/mol): -1709.525278736
Atomization enthalpy at 298.15 K (kcal/mol): -1719.601190749
Atomization free energy at 298.15 K (kcal/mol): -1580.852675759