Molecule SMILES: CCOc1c[nH]c(n1)O
Rotational constants A, B, C (GHz): 4.58926, 0.89171, 0.75366
Dipole moment mu (Debye): 1.3028
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.1806
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1474.9279
Zero-point vibrational energy (Hartree): 0.13599
Internal energy at 0 K (Hartree): -455.183348
Internal energy at 298.15 K (Hartree): -455.174356
Enthalpy at 298.15 K (Hartree): -455.173412
Free energy at 298.15 K (Hartree): -455.21786
Heat capacity at 298.15 K (cal/mol K): 32.609
Atomization energy at 0 K (kcal/mol): -1663.1649138161
Atomization energy at 298.15 K (kcal/mol): -1672.630887081
Atomization enthalpy at 298.15 K (kcal/mol): -1682.113803089
Atomization free energy at 298.15 K (kcal/mol): -1548.065330509