Molecule SMILES: CCOc1cnc(o1)O
Rotational constants A, B, C (GHz): 4.82919, 0.88413, 0.77462
Dipole moment mu (Debye): 1.6148
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1446.1728
Zero-point vibrational energy (Hartree): 0.123852
Internal energy at 0 K (Hartree): -475.050319
Internal energy at 298.15 K (Hartree): -475.041765
Enthalpy at 298.15 K (Hartree): -475.040821
Free energy at 298.15 K (Hartree): -475.084668
Heat capacity at 298.15 K (cal/mol K): 30.605
Atomization energy at 0 K (kcal/mol): -1591.9589575501
Atomization energy at 298.15 K (kcal/mol): -1600.8112270131
Atomization enthalpy at 298.15 K (kcal/mol): -1609.7011470161
Atomization free energy at 298.15 K (kcal/mol): -1483.494654409