Molecule SMILES: OC1C2C3CC4C2C1N34
Rotational constants A, B, C (GHz): 3.74032, 1.71271, 1.58223
Dipole moment mu (Debye): 1.8297
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 889.1795
Zero-point vibrational energy (Hartree): 0.151043
Internal energy at 0 K (Hartree): -401.879062
Internal energy at 298.15 K (Hartree): -401.872834
Enthalpy at 298.15 K (Hartree): -401.871889
Free energy at 298.15 K (Hartree): -401.909339
Heat capacity at 298.15 K (cal/mol K): 26.664
Atomization energy at 0 K (kcal/mol): -1757.502734349
Atomization energy at 298.15 K (kcal/mol): -1769.5929502521
Atomization enthalpy at 298.15 K (kcal/mol): -1779.668234756
Atomization free energy at 298.15 K (kcal/mol): -1633.624300132