Molecule SMILES: CCCNC(CO)C#N
Rotational constants A, B, C (GHz): 2.93028, 0.73131, 0.64238
Dipole moment mu (Debye): 3.5201
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1806.4945
Zero-point vibrational energy (Hartree): 0.181366
Internal energy at 0 K (Hartree): -420.407272
Internal energy at 298.15 K (Hartree): -420.396429
Enthalpy at 298.15 K (Hartree): -420.395485
Free energy at 298.15 K (Hartree): -420.444535
Heat capacity at 298.15 K (cal/mol K): 37.76
Atomization energy at 0 K (kcal/mol): -1939.669852067
Atomization energy at 298.15 K (kcal/mol): -1951.5291446581
Atomization enthalpy at 298.15 K (kcal/mol): -1963.384044686
Atomization free energy at 298.15 K (kcal/mol): -1799.810646147