Molecule SMILES: Cc1c(cn[nH]1)CCO
Rotational constants A, B, C (GHz): 3.04251, 0.98088, 0.78975
Dipole moment mu (Debye): 2.7328
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1441.7844
Zero-point vibrational energy (Hartree): 0.159936
Internal energy at 0 K (Hartree): -419.231098
Internal energy at 298.15 K (Hartree): -419.221518
Enthalpy at 298.15 K (Hartree): -419.220574
Free energy at 298.15 K (Hartree): -419.266869
Heat capacity at 298.15 K (cal/mol K): 33.731
Atomization energy at 0 K (kcal/mol): -1829.461701415
Atomization energy at 298.15 K (kcal/mol): -1840.3364323851
Atomization enthalpy at 298.15 K (kcal/mol): -1851.005340403
Atomization free energy at 298.15 K (kcal/mol): -1702.037213839