Molecule SMILES: C1c2c(n[nH]n2)CO1
Rotational constants A, B, C (GHz): 5.08299, 2.0838, 1.50594
Dipole moment mu (Debye): 0.9806
Isotropic polarizability alpha (Bohr^3): 59.14
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 765.9773
Zero-point vibrational energy (Hartree): 0.0992
Internal energy at 0 K (Hartree): -394.766753
Internal energy at 298.15 K (Hartree): -394.760771
Enthalpy at 298.15 K (Hartree): -394.759827
Free energy at 298.15 K (Hartree): -394.797381
Heat capacity at 298.15 K (cal/mol K): 21.782
Atomization energy at 0 K (kcal/mol): -1294.010154242
Atomization energy at 298.15 K (kcal/mol): -1301.810091112
Atomization enthalpy at 298.15 K (kcal/mol): -1308.921650609
Atomization free energy at 298.15 K (kcal/mol): -1205.604803795