Molecule SMILES: c1c(coc(=O)n1)C#N
Rotational constants A, B, C (GHz): 5.82722, 1.05809, 0.89549
Dipole moment mu (Debye): 1.3102
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2874
LUMO energy (Hartree): -0.1102
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 1150.3603
Zero-point vibrational energy (Hartree): 0.066675
Internal energy at 0 K (Hartree): -451.603499
Internal energy at 298.15 K (Hartree): -451.596516
Enthalpy at 298.15 K (Hartree): -451.595572
Free energy at 298.15 K (Hartree): -451.635613
Heat capacity at 298.15 K (cal/mol K): 24.961
Atomization energy at 0 K (kcal/mol): -1300.3323074171
Atomization energy at 298.15 K (kcal/mol): -1305.7276297991
Atomization enthalpy at 298.15 K (kcal/mol): -1311.652569777
Atomization free energy at 298.15 K (kcal/mol): -1223.840842844