Molecule SMILES: CCc1nc(co1)O
Rotational constants A, B, C (GHz): 5.76106, 1.29355, 1.13618
Dipole moment mu (Debye): 1.1878
Isotropic polarizability alpha (Bohr^3): 63.66
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1042.428
Zero-point vibrational energy (Hartree): 0.119255
Internal energy at 0 K (Hartree): -399.841992
Internal energy at 298.15 K (Hartree): -399.834386
Enthalpy at 298.15 K (Hartree): -399.833442
Free energy at 298.15 K (Hartree): -399.874647
Heat capacity at 298.15 K (cal/mol K): 27.562
Atomization energy at 0 K (kcal/mol): -1501.755793818
Atomization energy at 298.15 K (kcal/mol): -1510.314389069
Atomization enthalpy at 298.15 K (kcal/mol): -1518.611940576
Atomization free energy at 298.15 K (kcal/mol): -1401.611632508