Molecule SMILES: CCOc1c(nc[nH]1)O
Rotational constants A, B, C (GHz): 2.9544, 1.3128, 0.96771
Dipole moment mu (Debye): 2.5617
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1205.6134
Zero-point vibrational energy (Hartree): 0.136231
Internal energy at 0 K (Hartree): -455.169753
Internal energy at 298.15 K (Hartree): -455.160938
Enthalpy at 298.15 K (Hartree): -455.159993
Free energy at 298.15 K (Hartree): -455.204323
Heat capacity at 298.15 K (cal/mol K): 32.208
Atomization energy at 0 K (kcal/mol): -1654.6339289611
Atomization energy at 298.15 K (kcal/mol): -1664.210971319
Atomization enthalpy at 298.15 K (kcal/mol): -1673.693259818
Atomization free energy at 298.15 K (kcal/mol): -1539.570741176