Molecule SMILES: Cc1c(n[nH]n1)CCO
Rotational constants A, B, C (GHz): 3.0687, 1.00462, 0.80759
Dipole moment mu (Debye): 0.9947
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1401.6812
Zero-point vibrational energy (Hartree): 0.148596
Internal energy at 0 K (Hartree): -435.276893
Internal energy at 298.15 K (Hartree): -435.267641
Enthalpy at 298.15 K (Hartree): -435.266697
Free energy at 298.15 K (Hartree): -435.312032
Heat capacity at 298.15 K (cal/mol K): 32.564
Atomization energy at 0 K (kcal/mol): -1709.594304726
Atomization energy at 298.15 K (kcal/mol): -1719.785678395
Atomization enthalpy at 298.15 K (kcal/mol): -1729.861590408
Atomization free energy at 298.15 K (kcal/mol): -1588.150605429