Molecule SMILES: CC1OC(OC1=O)C#N
Rotational constants A, B, C (GHz): 2.96983, 1.31943, 1.07062
Dipole moment mu (Debye): 3.2991
Isotropic polarizability alpha (Bohr^3): 62.1
HOMO energy (Hartree): -0.2979
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1102.7808
Zero-point vibrational energy (Hartree): 0.100127
Internal energy at 0 K (Hartree): -473.865497
Internal energy at 298.15 K (Hartree): -473.857413
Enthalpy at 298.15 K (Hartree): -473.856468
Free energy at 298.15 K (Hartree): -473.898792
Heat capacity at 298.15 K (cal/mol K): 28.611
Atomization energy at 0 K (kcal/mol): -1476.3241090661
Atomization energy at 298.15 K (kcal/mol): -1483.6942022711
Atomization enthalpy at 298.15 K (kcal/mol): -1491.3975027551
Atomization free energy at 298.15 K (kcal/mol): -1380.569373211