Molecule SMILES: NC12CCC1(OC2)C#N
Rotational constants A, B, C (GHz): 2.35147, 1.51527, 1.46404
Dipole moment mu (Debye): 5.378
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1014.5007
Zero-point vibrational energy (Hartree): 0.136097
Internal energy at 0 K (Hartree): -417.979925
Internal energy at 298.15 K (Hartree): -417.971564
Enthalpy at 298.15 K (Hartree): -417.97062
Free energy at 298.15 K (Hartree): -418.012884
Heat capacity at 298.15 K (cal/mol K): 31.491
Atomization energy at 0 K (kcal/mol): -1672.191003272
Atomization energy at 298.15 K (kcal/mol): -1682.053562225
Atomization enthalpy at 298.15 K (kcal/mol): -1691.536478233
Atomization free energy at 298.15 K (kcal/mol): -1556.37292216