Molecule SMILES: C1COCc2c1n[nH]n2
Rotational constants A, B, C (GHz): 3.57654, 1.569, 1.13313
Dipole moment mu (Debye): 0.9256
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1017.7209
Zero-point vibrational energy (Hartree): 0.128904
Internal energy at 0 K (Hartree): -434.076399
Internal energy at 298.15 K (Hartree): -434.069707
Enthalpy at 298.15 K (Hartree): -434.068763
Free energy at 298.15 K (Hartree): -434.107531
Heat capacity at 298.15 K (cal/mol K): 26.12
Atomization energy at 0 K (kcal/mol): -1584.125135194
Atomization energy at 298.15 K (kcal/mol): -1594.145826415
Atomization enthalpy at 298.15 K (kcal/mol): -1603.035746418
Atomization free energy at 298.15 K (kcal/mol): -1473.537969106