Molecule SMILES: COC1C(C)NC1C#N
Rotational constants A, B, C (GHz): 2.15348, 1.4731, 1.01541
Dipole moment mu (Debye): 4.6608
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1221.9369
Zero-point vibrational energy (Hartree): 0.158349
Internal energy at 0 K (Hartree): -419.185765
Internal energy at 298.15 K (Hartree): -419.176177
Enthalpy at 298.15 K (Hartree): -419.175233
Free energy at 298.15 K (Hartree): -419.220547
Heat capacity at 298.15 K (cal/mol K): 34.269
Atomization energy at 0 K (kcal/mol): -1801.014835918
Atomization energy at 298.15 K (kcal/mol): -1811.884546816
Atomization enthalpy at 298.15 K (kcal/mol): -1822.553454834
Atomization free energy at 298.15 K (kcal/mol): -1672.9697419411