Molecule SMILES: CC1C2C(=N)OC12C#N
Rotational constants A, B, C (GHz): 2.60725, 1.45274, 1.10262
Dipole moment mu (Debye): 3.1498
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1095.7804
Zero-point vibrational energy (Hartree): 0.111973
Internal energy at 0 K (Hartree): -416.790473
Internal energy at 298.15 K (Hartree): -416.782419
Enthalpy at 298.15 K (Hartree): -416.781474
Free energy at 298.15 K (Hartree): -416.823204
Heat capacity at 298.15 K (cal/mol K): 29.815
Atomization energy at 0 K (kcal/mol): -1553.6507881181
Atomization energy at 298.15 K (kcal/mol): -1561.928886846
Atomization enthalpy at 298.15 K (kcal/mol): -1570.2251833351
Atomization free energy at 298.15 K (kcal/mol): -1451.060596726