Molecule SMILES: CC1C2OC1C2(N)C#N
Rotational constants A, B, C (GHz): 3.64709, 1.28225, 1.06895
Dipole moment mu (Debye): 4.2941
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1131.9089
Zero-point vibrational energy (Hartree): 0.135264
Internal energy at 0 K (Hartree): -417.941141
Internal energy at 298.15 K (Hartree): -417.932696
Enthalpy at 298.15 K (Hartree): -417.931752
Free energy at 298.15 K (Hartree): -417.973759
Heat capacity at 298.15 K (cal/mol K): 32.181
Atomization energy at 0 K (kcal/mol): -1647.8536942161
Atomization energy at 298.15 K (kcal/mol): -1657.6635424131
Atomization enthalpy at 298.15 K (kcal/mol): -1667.146458421
Atomization free energy at 298.15 K (kcal/mol): -1531.821632535