Molecule SMILES: C1C2C3OCC=CC3N12
Rotational constants A, B, C (GHz): 2.89041, 1.81628, 1.51603
Dipole moment mu (Debye): 1.4441
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 926.5183
Zero-point vibrational energy (Hartree): 0.150466
Internal energy at 0 K (Hartree): -401.895777
Internal energy at 298.15 K (Hartree): -401.888961
Enthalpy at 298.15 K (Hartree): -401.888017
Free energy at 298.15 K (Hartree): -401.926809
Heat capacity at 298.15 K (cal/mol K): 27.761
Atomization energy at 0 K (kcal/mol): -1767.9915472841
Atomization energy at 298.15 K (kcal/mol): -1779.712787895
Atomization enthalpy at 298.15 K (kcal/mol): -1789.788699908
Atomization free energy at 298.15 K (kcal/mol): -1644.586882362