Molecule SMILES: c1c(c(n[nH]1)O)C2CC2
Rotational constants A, B, C (GHz): 3.10081, 1.26257, 0.96601
Dipole moment mu (Debye): 1.8107
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1206.8159
Zero-point vibrational energy (Hartree): 0.137736
Internal energy at 0 K (Hartree): -418.015867
Internal energy at 298.15 K (Hartree): -418.007722
Enthalpy at 298.15 K (Hartree): -418.006778
Free energy at 298.15 K (Hartree): -418.049994
Heat capacity at 298.15 K (cal/mol K): 30.704
Atomization energy at 0 K (kcal/mol): -1694.74493175
Atomization energy at 298.15 K (kcal/mol): -1704.743032647
Atomization enthalpy at 298.15 K (kcal/mol): -1714.225948655
Atomization free energy at 298.15 K (kcal/mol): -1579.65978115