Molecule SMILES: c1c[nH]cc1CCO
Rotational constants A, B, C (GHz): 6.53185, 1.01492, 0.93674
Dipole moment mu (Debye): 2.5457
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1219.7543
Zero-point vibrational energy (Hartree): 0.143562
Internal energy at 0 K (Hartree): -363.892741
Internal energy at 298.15 K (Hartree): -363.884709
Enthalpy at 298.15 K (Hartree): -363.883765
Free energy at 298.15 K (Hartree): -363.925918
Heat capacity at 298.15 K (cal/mol K): 29.297
Atomization energy at 0 K (kcal/mol): -1669.9344809081
Atomization energy at 298.15 K (kcal/mol): -1680.0034903221
Atomization enthalpy at 298.15 K (kcal/mol): -1689.487033839
Atomization free energy at 298.15 K (kcal/mol): -1557.0029411961