Molecule SMILES: CCc1cocc1N
Rotational constants A, B, C (GHz): 3.17806, 1.78997, 1.24755
Dipole moment mu (Debye): 1.7256
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 985.8758
Zero-point vibrational energy (Hartree): 0.143018
Internal energy at 0 K (Hartree): -363.888911
Internal energy at 298.15 K (Hartree): -363.88082
Enthalpy at 298.15 K (Hartree): -363.879876
Free energy at 298.15 K (Hartree): -363.921392
Heat capacity at 298.15 K (cal/mol K): 30.036
Atomization energy at 0 K (kcal/mol): -1667.5311214381
Atomization energy at 298.15 K (kcal/mol): -1677.5631078211
Atomization enthalpy at 298.15 K (kcal/mol): -1687.046651338
Atomization free energy at 298.15 K (kcal/mol): -1554.1628354621