Molecule SMILES: CCC(=N)NC(=O)OC
Rotational constants A, B, C (GHz): 5.14999, 0.74264, 0.65697
Dipole moment mu (Debye): 4.0878
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1720.0894
Zero-point vibrational energy (Hartree): 0.158186
Internal energy at 0 K (Hartree): -456.402212
Internal energy at 298.15 K (Hartree): -456.391847
Enthalpy at 298.15 K (Hartree): -456.390902
Free energy at 298.15 K (Hartree): -456.438633
Heat capacity at 298.15 K (cal/mol K): 35.569
Atomization energy at 0 K (kcal/mol): -1800.161423678
Atomization energy at 298.15 K (kcal/mol): -1810.542932574
Atomization enthalpy at 298.15 K (kcal/mol): -1821.211213083
Atomization free energy at 298.15 K (kcal/mol): -1672.88879328