Molecule SMILES: CC12OC1C1NC21C#N
Rotational constants A, B, C (GHz): 2.76175, 1.66091, 1.19504
Dipole moment mu (Debye): 3.0884
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1008.0304
Zero-point vibrational energy (Hartree): 0.111276
Internal energy at 0 K (Hartree): -416.722943
Internal energy at 298.15 K (Hartree): -416.715193
Enthalpy at 298.15 K (Hartree): -416.714249
Free energy at 298.15 K (Hartree): -416.75507
Heat capacity at 298.15 K (cal/mol K): 29.528
Atomization energy at 0 K (kcal/mol): -1511.275105348
Atomization energy at 298.15 K (kcal/mol): -1519.743966812
Atomization enthalpy at 298.15 K (kcal/mol): -1528.04089081
Atomization free energy at 298.15 K (kcal/mol): -1408.30589852