Molecule SMILES: Cc1c[nH]cc1CCO
Rotational constants A, B, C (GHz): 2.99017, 0.99321, 0.79469
Dipole moment mu (Debye): 2.4887
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1451.5997
Zero-point vibrational energy (Hartree): 0.171073
Internal energy at 0 K (Hartree): -403.185853
Internal energy at 298.15 K (Hartree): -403.176122
Enthalpy at 298.15 K (Hartree): -403.175178
Free energy at 298.15 K (Hartree): -403.221102
Heat capacity at 298.15 K (cal/mol K): 35.354
Atomization energy at 0 K (kcal/mol): -1949.674228054
Atomization energy at 298.15 K (kcal/mol): -1961.3433854181
Atomization enthalpy at 298.15 K (kcal/mol): -1972.605289441
Atomization free energy at 298.15 K (kcal/mol): -1815.544806813