Molecule SMILES: COc1cnccc1O
Rotational constants A, B, C (GHz): 2.62773, 1.59054, 0.99711
Dipole moment mu (Debye): 2.9405
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1135.162
Zero-point vibrational energy (Hartree): 0.12609
Internal energy at 0 K (Hartree): -437.937703
Internal energy at 298.15 K (Hartree): -437.92992
Enthalpy at 298.15 K (Hartree): -437.928976
Free energy at 298.15 K (Hartree): -437.970152
Heat capacity at 298.15 K (cal/mol K): 29.415
Atomization energy at 0 K (kcal/mol): -1657.967256769
Atomization energy at 298.15 K (kcal/mol): -1667.30396318
Atomization enthalpy at 298.15 K (kcal/mol): -1676.193883183
Atomization free energy at 298.15 K (kcal/mol): -1548.5667102