Molecule SMILES: CCCN(C=N)C=O
Rotational constants A, B, C (GHz): 3.69925, 1.12189, 0.92421
Dipole moment mu (Debye): 5.4651
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1275.2738
Zero-point vibrational energy (Hartree): 0.152693
Internal energy at 0 K (Hartree): -381.142712
Internal energy at 298.15 K (Hartree): -381.133448
Enthalpy at 298.15 K (Hartree): -381.132504
Free energy at 298.15 K (Hartree): -381.177559
Heat capacity at 298.15 K (cal/mol K): 31.74
Atomization energy at 0 K (kcal/mol): -1677.846741889
Atomization energy at 298.15 K (kcal/mol): -1688.03058545
Atomization enthalpy at 298.15 K (kcal/mol): -1698.107124972
Atomization free energy at 298.15 K (kcal/mol): -1558.969554402