Molecule SMILES: CC1C(O)C1C(O)C#N
Rotational constants A, B, C (GHz): 2.50023, 1.20973, 0.95285
Dipole moment mu (Debye): 5.0901
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1257.7393
Zero-point vibrational energy (Hartree): 0.145625
Internal energy at 0 K (Hartree): -439.069779
Internal energy at 298.15 K (Hartree): -439.059839
Enthalpy at 298.15 K (Hartree): -439.058894
Free energy at 298.15 K (Hartree): -439.105008
Heat capacity at 298.15 K (cal/mol K): 35.559
Atomization energy at 0 K (kcal/mol): -1740.5035155391
Atomization energy at 298.15 K (kcal/mol): -1750.263790525
Atomization enthalpy at 298.15 K (kcal/mol): -1760.339075029
Atomization free energy at 298.15 K (kcal/mol): -1619.476482218