Molecule SMILES: CCCN(C=O)C(=N)C
Rotational constants A, B, C (GHz): 2.50216, 1.05721, 0.79392
Dipole moment mu (Debye): 1.2764
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1498.6461
Zero-point vibrational energy (Hartree): 0.181596
Internal energy at 0 K (Hartree): -420.449314
Internal energy at 298.15 K (Hartree): -420.43899
Enthalpy at 298.15 K (Hartree): -420.438046
Free energy at 298.15 K (Hartree): -420.485367
Heat capacity at 298.15 K (cal/mol K): 36.84
Atomization energy at 0 K (kcal/mol): -1966.0515854451
Atomization energy at 298.15 K (kcal/mol): -1978.236555207
Atomization enthalpy at 298.15 K (kcal/mol): -1990.091455235
Atomization free energy at 298.15 K (kcal/mol): -1825.433093635