Molecule SMILES: C1C=CC=CCOC=N1
Rotational constants A, B, C (GHz): 2.36287, 1.81165, 1.13963
Dipole moment mu (Debye): 2.1669
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1065.9859
Zero-point vibrational energy (Hartree): 0.149419
Internal energy at 0 K (Hartree): -401.934567
Internal energy at 298.15 K (Hartree): -401.926802
Enthalpy at 298.15 K (Hartree): -401.925858
Free energy at 298.15 K (Hartree): -401.966675
Heat capacity at 298.15 K (cal/mol K): 30.141
Atomization energy at 0 K (kcal/mol): -1792.332621394
Atomization energy at 298.15 K (kcal/mol): -1803.458355964
Atomization enthalpy at 298.15 K (kcal/mol): -1813.534267977
Atomization free energy at 298.15 K (kcal/mol): -1669.603156156