Molecule SMILES: CC(=O)C(=N)NCCO
Rotational constants A, B, C (GHz): 3.30222, 0.84521, 0.69077
Dipole moment mu (Debye): 3.386
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1619.7515
Zero-point vibrational energy (Hartree): 0.157309
Internal energy at 0 K (Hartree): -456.365773
Internal energy at 298.15 K (Hartree): -456.355246
Enthalpy at 298.15 K (Hartree): -456.354302
Free energy at 298.15 K (Hartree): -456.402715
Heat capacity at 298.15 K (cal/mol K): 36.415
Atomization energy at 0 K (kcal/mol): -1777.295623227
Atomization energy at 298.15 K (kcal/mol): -1787.5754756651
Atomization enthalpy at 298.15 K (kcal/mol): -1798.2443836831
Atomization free energy at 298.15 K (kcal/mol): -1650.349925018