Molecule SMILES: Cn1cc(nc1OC)O
Rotational constants A, B, C (GHz): 2.40147, 1.47893, 0.92596
Dipole moment mu (Debye): 2.2823
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.1799
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1229.2659
Zero-point vibrational energy (Hartree): 0.135832
Internal energy at 0 K (Hartree): -455.17783
Internal energy at 298.15 K (Hartree): -455.168515
Enthalpy at 298.15 K (Hartree): -455.167571
Free energy at 298.15 K (Hartree): -455.212382
Heat capacity at 298.15 K (cal/mol K): 32.831
Atomization energy at 0 K (kcal/mol): -1659.702319154
Atomization energy at 298.15 K (kcal/mol): -1668.965607012
Atomization enthalpy at 298.15 K (kcal/mol): -1678.44852302
Atomization free energy at 298.15 K (kcal/mol): -1544.627836207