Molecule SMILES: CCc1nc(on1)OC
Rotational constants A, B, C (GHz): 5.03746, 0.92709, 0.82562
Dipole moment mu (Debye): 1.5915
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1415.9241
Zero-point vibrational energy (Hartree): 0.135537
Internal energy at 0 K (Hartree): -455.153531
Internal energy at 298.15 K (Hartree): -455.144608
Enthalpy at 298.15 K (Hartree): -455.143664
Free energy at 298.15 K (Hartree): -455.187967
Heat capacity at 298.15 K (cal/mol K): 31.119
Atomization energy at 0 K (kcal/mol): -1644.454477963
Atomization energy at 298.15 K (kcal/mol): -1653.963749349
Atomization enthalpy at 298.15 K (kcal/mol): -1663.446665357
Atomization free energy at 298.15 K (kcal/mol): -1529.307203972