Molecule SMILES: OC1C2(O)COC12C#N
Rotational constants A, B, C (GHz): 2.22058, 1.48271, 1.31656
Dipole moment mu (Debye): 4.3554
Isotropic polarizability alpha (Bohr^3): 64.32
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1021.5111
Zero-point vibrational energy (Hartree): 0.099008
Internal energy at 0 K (Hartree): -473.769673
Internal energy at 298.15 K (Hartree): -473.761268
Enthalpy at 298.15 K (Hartree): -473.760324
Free energy at 298.15 K (Hartree): -473.802678
Heat capacity at 298.15 K (cal/mol K): 30.618
Atomization energy at 0 K (kcal/mol): -1416.1936866501
Atomization energy at 298.15 K (kcal/mol): -1423.362349466
Atomization enthalpy at 298.15 K (kcal/mol): -1431.0662774591
Atomization free energy at 298.15 K (kcal/mol): -1320.256973185