Molecule SMILES: Cc1c(cc[nH]1)CCO
Rotational constants A, B, C (GHz): 2.99628, 0.98089, 0.78642
Dipole moment mu (Debye): 2.602
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1466.4474
Zero-point vibrational energy (Hartree): 0.170935
Internal energy at 0 K (Hartree): -403.187689
Internal energy at 298.15 K (Hartree): -403.177858
Enthalpy at 298.15 K (Hartree): -403.176914
Free energy at 298.15 K (Hartree): -403.223702
Heat capacity at 298.15 K (cal/mol K): 35.285
Atomization energy at 0 K (kcal/mol): -1950.826334578
Atomization energy at 298.15 K (kcal/mol): -1962.4327410421
Atomization enthalpy at 298.15 K (kcal/mol): -1973.694645065
Atomization free energy at 298.15 K (kcal/mol): -1817.1763302131