Molecule SMILES: c1c2c(c([nH]1)O)CCC2
Rotational constants A, B, C (GHz): 3.10865, 1.49033, 1.03351
Dipole moment mu (Debye): 0.7142
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.1749
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1131.125
Zero-point vibrational energy (Hartree): 0.150411
Internal energy at 0 K (Hartree): -401.991756
Internal energy at 298.15 K (Hartree): -401.983858
Enthalpy at 298.15 K (Hartree): -401.982914
Free energy at 298.15 K (Hartree): -402.023841
Heat capacity at 298.15 K (cal/mol K): 30.902
Atomization energy at 0 K (kcal/mol): -1828.2192335951
Atomization energy at 298.15 K (kcal/mol): -1839.2615094681
Atomization enthalpy at 298.15 K (kcal/mol): -1849.337421481
Atomization free energy at 298.15 K (kcal/mol): -1705.47533565