Molecule SMILES: CCn1ccoc1=NC
Rotational constants A, B, C (GHz): 2.14956, 1.58963, 0.98737
Dipole moment mu (Debye): 2.9333
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.1818
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1238.7344
Zero-point vibrational energy (Hartree): 0.158567
Internal energy at 0 K (Hartree): -419.227478
Internal energy at 298.15 K (Hartree): -419.217906
Enthalpy at 298.15 K (Hartree): -419.216962
Free energy at 298.15 K (Hartree): -419.263308
Heat capacity at 298.15 K (cal/mol K): 33.652
Atomization energy at 0 K (kcal/mol): -1827.1901188351
Atomization energy at 298.15 K (kcal/mol): -1838.0698698771
Atomization enthalpy at 298.15 K (kcal/mol): -1848.738777895
Atomization free energy at 298.15 K (kcal/mol): -1699.80265429