Molecule SMILES: CCC(O)C1NC1C#N
Rotational constants A, B, C (GHz): 2.29159, 1.20265, 0.87339
Dipole moment mu (Debye): 3.8493
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1342.2
Zero-point vibrational energy (Hartree): 0.158504
Internal energy at 0 K (Hartree): -419.189198
Internal energy at 298.15 K (Hartree): -419.179451
Enthalpy at 298.15 K (Hartree): -419.178507
Free energy at 298.15 K (Hartree): -419.224817
Heat capacity at 298.15 K (cal/mol K): 35.122
Atomization energy at 0 K (kcal/mol): -1803.169074315
Atomization energy at 298.15 K (kcal/mol): -1813.939011282
Atomization enthalpy at 298.15 K (kcal/mol): -1824.6079193
Atomization free energy at 298.15 K (kcal/mol): -1675.649205371