Molecule SMILES: COc1[nH]cc(n1)O
Rotational constants A, B, C (GHz): 4.80484, 1.51968, 1.163
Dipole moment mu (Debye): 2.0757
Isotropic polarizability alpha (Bohr^3): 59.89
HOMO energy (Hartree): -0.1832
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 969.1998
Zero-point vibrational energy (Hartree): 0.107953
Internal energy at 0 K (Hartree): -415.891105
Internal energy at 298.15 K (Hartree): -415.88347
Enthalpy at 298.15 K (Hartree): -415.882526
Free energy at 298.15 K (Hartree): -415.923024
Heat capacity at 298.15 K (cal/mol K): 27.667
Atomization energy at 0 K (kcal/mol): -1383.970471991
Atomization energy at 298.15 K (kcal/mol): -1391.621689228
Atomization enthalpy at 298.15 K (kcal/mol): -1399.32624473
Atomization free energy at 298.15 K (kcal/mol): -1289.741838024