Molecule SMILES: c1[nH]nc(n1)NCC=O
Rotational constants A, B, C (GHz): 4.37614, 0.98293, 0.8338
Dipole moment mu (Debye): 3.2124
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1299.6265
Zero-point vibrational energy (Hartree): 0.113927
Internal energy at 0 K (Hartree): -450.15056
Internal energy at 298.15 K (Hartree): -450.142399
Enthalpy at 298.15 K (Hartree): -450.141454
Free energy at 298.15 K (Hartree): -450.184556
Heat capacity at 298.15 K (cal/mol K): 28.807
Atomization energy at 0 K (kcal/mol): -1482.057658799
Atomization energy at 298.15 K (kcal/mol): -1490.2673590461
Atomization enthalpy at 298.15 K (kcal/mol): -1498.563655535
Atomization free energy at 298.15 K (kcal/mol): -1379.645052454