Molecule SMILES: CCC(=O)NC(=N)OC
Rotational constants A, B, C (GHz): 4.92504, 0.7389, 0.65031
Dipole moment mu (Debye): 4.8444
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1739.2895
Zero-point vibrational energy (Hartree): 0.157191
Internal energy at 0 K (Hartree): -456.383663
Internal energy at 298.15 K (Hartree): -456.373111
Enthalpy at 298.15 K (Hartree): -456.372167
Free energy at 298.15 K (Hartree): -456.421108
Heat capacity at 298.15 K (cal/mol K): 36.081
Atomization energy at 0 K (kcal/mol): -1788.5217592371
Atomization energy at 298.15 K (kcal/mol): -1798.7859239501
Atomization enthalpy at 298.15 K (kcal/mol): -1809.4548319681
Atomization free energy at 298.15 K (kcal/mol): -1661.8916980551