Molecule SMILES: O=C(C#N)C1CCCO1
Rotational constants A, B, C (GHz): 3.43179, 1.1521, 1.03222
Dipole moment mu (Debye): 3.8871
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0881
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1167.431
Zero-point vibrational energy (Hartree): 0.124316
Internal energy at 0 K (Hartree): -437.90655
Internal energy at 298.15 K (Hartree): -437.898079
Enthalpy at 298.15 K (Hartree): -437.897135
Free energy at 298.15 K (Hartree): -437.940915
Heat capacity at 298.15 K (cal/mol K): 29.597
Atomization energy at 0 K (kcal/mol): -1638.418468892
Atomization energy at 298.15 K (kcal/mol): -1647.3234491111
Atomization enthalpy at 298.15 K (kcal/mol): -1656.213369114
Atomization free energy at 298.15 K (kcal/mol): -1530.2202295671