Molecule SMILES: CCC1NC1C(O)C#N
Rotational constants A, B, C (GHz): 3.49849, 0.85742, 0.75766
Dipole moment mu (Debye): 4.3062
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1528.3203
Zero-point vibrational energy (Hartree): 0.158097
Internal energy at 0 K (Hartree): -419.1884
Internal energy at 298.15 K (Hartree): -419.178379
Enthalpy at 298.15 K (Hartree): -419.177434
Free energy at 298.15 K (Hartree): -419.224501
Heat capacity at 298.15 K (cal/mol K): 35.435
Atomization energy at 0 K (kcal/mol): -1802.668322133
Atomization energy at 298.15 K (kcal/mol): -1813.2663216341
Atomization enthalpy at 298.15 K (kcal/mol): -1823.934602143
Atomization free energy at 298.15 K (kcal/mol): -1675.450912527