Molecule SMILES: Cn1cc(nc1O)O
Rotational constants A, B, C (GHz): 4.01248, 1.77393, 1.23973
Dipole moment mu (Debye): 2.0403
Isotropic polarizability alpha (Bohr^3): 59.91
HOMO energy (Hartree): -0.1833
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 914.6483
Zero-point vibrational energy (Hartree): 0.107866
Internal energy at 0 K (Hartree): -415.899952
Internal energy at 298.15 K (Hartree): -415.892238
Enthalpy at 298.15 K (Hartree): -415.891294
Free energy at 298.15 K (Hartree): -415.93192
Heat capacity at 298.15 K (cal/mol K): 28.101
Atomization energy at 0 K (kcal/mol): -1389.522044114
Atomization energy at 298.15 K (kcal/mol): -1397.12368814
Atomization enthalpy at 298.15 K (kcal/mol): -1404.828243642
Atomization free energy at 298.15 K (kcal/mol): -1295.324158088