Molecule SMILES: Cn1cnc(c1O)O
Rotational constants A, B, C (GHz): 3.5594, 2.05314, 1.31282
Dipole moment mu (Debye): 1.9829
Isotropic polarizability alpha (Bohr^3): 60.04
HOMO energy (Hartree): -0.1769
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 874.1001
Zero-point vibrational energy (Hartree): 0.107035
Internal energy at 0 K (Hartree): -415.887085
Internal energy at 298.15 K (Hartree): -415.87886
Enthalpy at 298.15 K (Hartree): -415.877916
Free energy at 298.15 K (Hartree): -415.91984
Heat capacity at 298.15 K (cal/mol K): 28.684
Atomization energy at 0 K (kcal/mol): -1381.447885811
Atomization energy at 298.15 K (kcal/mol): -1388.728872738
Atomization enthalpy at 298.15 K (kcal/mol): -1396.43342824
Atomization free energy at 298.15 K (kcal/mol): -1287.743849368