Molecule SMILES: CCC(=N)NC(=O)C=O
Rotational constants A, B, C (GHz): 3.39761, 0.88526, 0.70839
Dipole moment mu (Debye): 2.4841
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0977
HOMO-LUMO gap (Hartree): 0.1602
Electronic spatial extent r2 (Bohr^2): 1545.7148
Zero-point vibrational energy (Hartree): 0.134483
Internal energy at 0 K (Hartree): -455.194162
Internal energy at 298.15 K (Hartree): -455.184537
Enthalpy at 298.15 K (Hartree): -455.183593
Free energy at 298.15 K (Hartree): -455.229709
Heat capacity at 298.15 K (cal/mol K): 33.319
Atomization energy at 0 K (kcal/mol): -1669.950796142
Atomization energy at 298.15 K (kcal/mol): -1679.01955621
Atomization enthalpy at 298.15 K (kcal/mol): -1688.502472218
Atomization free energy at 298.15 K (kcal/mol): -1555.50068465