Molecule SMILES: CCC(=O)NC(=N)CO
Rotational constants A, B, C (GHz): 4.04007, 0.79226, 0.67226
Dipole moment mu (Debye): 2.1178
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1659.463
Zero-point vibrational energy (Hartree): 0.158208
Internal energy at 0 K (Hartree): -456.387306
Internal energy at 298.15 K (Hartree): -456.377003
Enthalpy at 298.15 K (Hartree): -456.376059
Free energy at 298.15 K (Hartree): -456.424264
Heat capacity at 298.15 K (cal/mol K): 36.024
Atomization energy at 0 K (kcal/mol): -1790.8077745241
Atomization energy at 298.15 K (kcal/mol): -1801.228188978
Atomization enthalpy at 298.15 K (kcal/mol): -1811.897096996
Atomization free energy at 298.15 K (kcal/mol): -1663.8721164591