Molecule SMILES: CC1C2NC2(C#N)C1O
Rotational constants A, B, C (GHz): 3.29144, 1.24216, 1.07443
Dipole moment mu (Debye): 3.9574
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1143.2141
Zero-point vibrational energy (Hartree): 0.136202
Internal energy at 0 K (Hartree): -417.978276
Internal energy at 298.15 K (Hartree): -417.96981
Enthalpy at 298.15 K (Hartree): -417.968866
Free energy at 298.15 K (Hartree): -418.011276
Heat capacity at 298.15 K (cal/mol K): 31.808
Atomization energy at 0 K (kcal/mol): -1671.156240931
Atomization energy at 298.15 K (kcal/mol): -1680.952911439
Atomization enthalpy at 298.15 K (kcal/mol): -1690.435827447
Atomization free energy at 298.15 K (kcal/mol): -1555.3638876881