Molecule SMILES: CCCC(=O)NC(=N)C
Rotational constants A, B, C (GHz): 4.55365, 0.68958, 0.6078
Dipole moment mu (Debye): 0.8524
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1871.3934
Zero-point vibrational energy (Hartree): 0.181206
Internal energy at 0 K (Hartree): -420.465427
Internal energy at 298.15 K (Hartree): -420.45472
Enthalpy at 298.15 K (Hartree): -420.453775
Free energy at 298.15 K (Hartree): -420.502757
Heat capacity at 298.15 K (cal/mol K): 37.452
Atomization energy at 0 K (kcal/mol): -1976.162637962
Atomization energy at 298.15 K (kcal/mol): -1988.1072717771
Atomization enthalpy at 298.15 K (kcal/mol): -1999.9615442961
Atomization free energy at 298.15 K (kcal/mol): -1836.345475145