Molecule SMILES: CCC(=N)NC=O
Rotational constants A, B, C (GHz): 7.65509, 1.45124, 1.23851
Dipole moment mu (Debye): 4.5508
Isotropic polarizability alpha (Bohr^3): 59.79
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 938.2088
Zero-point vibrational energy (Hartree): 0.125042
Internal energy at 0 K (Hartree): -341.875439
Internal energy at 298.15 K (Hartree): -341.867667
Enthalpy at 298.15 K (Hartree): -341.866722
Free energy at 298.15 K (Hartree): -341.907737
Heat capacity at 298.15 K (cal/mol K): 26.874
Atomization energy at 0 K (kcal/mol): -1414.321199794
Atomization energy at 298.15 K (kcal/mol): -1422.775001042
Atomization enthalpy at 298.15 K (kcal/mol): -1431.072552549
Atomization free energy at 298.15 K (kcal/mol): -1316.342572043