Molecule SMILES: c1nc(c(o1)C2CC2)O
Rotational constants A, B, C (GHz): 3.17841, 1.3049, 0.99825
Dipole moment mu (Debye): 0.631
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1165.138
Zero-point vibrational energy (Hartree): 0.125352
Internal energy at 0 K (Hartree): -437.905075
Internal energy at 298.15 K (Hartree): -437.897276
Enthalpy at 298.15 K (Hartree): -437.896332
Free energy at 298.15 K (Hartree): -437.938002
Heat capacity at 298.15 K (cal/mol K): 29.207
Atomization energy at 0 K (kcal/mol): -1637.4928931171
Atomization energy at 298.15 K (kcal/mol): -1646.819559384
Atomization enthalpy at 298.15 K (kcal/mol): -1655.709479387
Atomization free energy at 298.15 K (kcal/mol): -1528.39229585