Molecule SMILES: CCC1OC1C(O)C#N
Rotational constants A, B, C (GHz): 3.39124, 0.87042, 0.77806
Dipole moment mu (Debye): 4.2178
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1496.3727
Zero-point vibrational energy (Hartree): 0.145196
Internal energy at 0 K (Hartree): -439.068814
Internal energy at 298.15 K (Hartree): -439.058865
Enthalpy at 298.15 K (Hartree): -439.057921
Free energy at 298.15 K (Hartree): -439.104963
Heat capacity at 298.15 K (cal/mol K): 34.735
Atomization energy at 0 K (kcal/mol): -1739.897969354
Atomization energy at 298.15 K (kcal/mol): -1749.6525967591
Atomization enthalpy at 298.15 K (kcal/mol): -1759.728508772
Atomization free energy at 298.15 K (kcal/mol): -1619.448244313