Molecule SMILES: C1COCCC1(C#N)O
Rotational constants A, B, C (GHz): 2.355, 1.4034, 1.31544
Dipole moment mu (Debye): 2.4815
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1072.6924
Zero-point vibrational energy (Hartree): 0.148487
Internal energy at 0 K (Hartree): -439.103638
Internal energy at 298.15 K (Hartree): -439.095299
Enthalpy at 298.15 K (Hartree): -439.094355
Free energy at 298.15 K (Hartree): -439.136255
Heat capacity at 298.15 K (cal/mol K): 32.081
Atomization energy at 0 K (kcal/mol): -1761.7503427701
Atomization energy at 298.15 K (kcal/mol): -1772.5152596651
Atomization enthalpy at 298.15 K (kcal/mol): -1782.591171678
Atomization free energy at 298.15 K (kcal/mol): -1639.084255941