Molecule SMILES: Cn1cc(oc1=O)C#N
Rotational constants A, B, C (GHz): 4.12535, 1.13279, 0.8938
Dipole moment mu (Debye): 5.7611
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1198.3552
Zero-point vibrational energy (Hartree): 0.089804
Internal energy at 0 K (Hartree): -452.809585
Internal energy at 298.15 K (Hartree): -452.801688
Enthalpy at 298.15 K (Hartree): -452.800744
Free energy at 298.15 K (Hartree): -452.842529
Heat capacity at 298.15 K (cal/mol K): 27.707
Atomization energy at 0 K (kcal/mol): -1429.3105072771
Atomization energy at 298.15 K (kcal/mol): -1435.909391921
Atomization enthalpy at 298.15 K (kcal/mol): -1443.020323909
Atomization free energy at 298.15 K (kcal/mol): -1339.968913402