Molecule SMILES: c1c([nH]nc1O)C2CC2
Rotational constants A, B, C (GHz): 5.65609, 0.92803, 0.85102
Dipole moment mu (Debye): 2.6707
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1342.6501
Zero-point vibrational energy (Hartree): 0.137889
Internal energy at 0 K (Hartree): -418.01875
Internal energy at 298.15 K (Hartree): -418.010722
Enthalpy at 298.15 K (Hartree): -418.009778
Free energy at 298.15 K (Hartree): -418.051791
Heat capacity at 298.15 K (cal/mol K): 30.629
Atomization energy at 0 K (kcal/mol): -1696.554040197
Atomization energy at 298.15 K (kcal/mol): -1706.625559647
Atomization enthalpy at 298.15 K (kcal/mol): -1716.108475655
Atomization free energy at 298.15 K (kcal/mol): -1580.787414823