Molecule SMILES: CC1OC2CNC12C#N
Rotational constants A, B, C (GHz): 2.29692, 1.61956, 1.28079
Dipole moment mu (Debye): 2.3043
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1048.0276
Zero-point vibrational energy (Hartree): 0.136251
Internal energy at 0 K (Hartree): -417.974497
Internal energy at 298.15 K (Hartree): -417.96637
Enthalpy at 298.15 K (Hartree): -417.965426
Free energy at 298.15 K (Hartree): -418.007155
Heat capacity at 298.15 K (cal/mol K): 30.628
Atomization energy at 0 K (kcal/mol): -1668.78488442
Atomization energy at 298.15 K (kcal/mol): -1678.794280479
Atomization enthalpy at 298.15 K (kcal/mol): -1688.277196487
Atomization free energy at 298.15 K (kcal/mol): -1552.7779230991