Molecule SMILES: c1c([nH]c(n1)O)C2CC2
Rotational constants A, B, C (GHz): 4.92823, 0.9759, 0.85702
Dipole moment mu (Debye): 2.2655
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1325.5959
Zero-point vibrational energy (Hartree): 0.138088
Internal energy at 0 K (Hartree): -418.038827
Internal energy at 298.15 K (Hartree): -418.030876
Enthalpy at 298.15 K (Hartree): -418.029932
Free energy at 298.15 K (Hartree): -418.071815
Heat capacity at 298.15 K (cal/mol K): 30.343
Atomization energy at 0 K (kcal/mol): -1709.1525383901
Atomization energy at 298.15 K (kcal/mol): -1719.272376033
Atomization enthalpy at 298.15 K (kcal/mol): -1728.755292041
Atomization free energy at 298.15 K (kcal/mol): -1593.3526550391