Molecule SMILES: Cc1cc[nH]c1CCO
Rotational constants A, B, C (GHz): 2.93109, 1.00337, 0.79649
Dipole moment mu (Debye): 1.8735
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1454.3302
Zero-point vibrational energy (Hartree): 0.170983
Internal energy at 0 K (Hartree): -403.187261
Internal energy at 298.15 K (Hartree): -403.177453
Enthalpy at 298.15 K (Hartree): -403.176509
Free energy at 298.15 K (Hartree): -403.223044
Heat capacity at 298.15 K (cal/mol K): 35.284
Atomization energy at 0 K (kcal/mol): -1950.557760726
Atomization energy at 298.15 K (kcal/mol): -1962.1785998971
Atomization enthalpy at 298.15 K (kcal/mol): -1973.44050392
Atomization free energy at 298.15 K (kcal/mol): -1816.7634292911