Molecule SMILES: CCc1c(nco1)OC
Rotational constants A, B, C (GHz): 2.56616, 1.30195, 0.91723
Dipole moment mu (Debye): 0.3193
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1297.9454
Zero-point vibrational energy (Hartree): 0.147339
Internal energy at 0 K (Hartree): -439.116006
Internal energy at 298.15 K (Hartree): -439.10684
Enthalpy at 298.15 K (Hartree): -439.105896
Free energy at 298.15 K (Hartree): -439.151089
Heat capacity at 298.15 K (cal/mol K): 32.09
Atomization energy at 0 K (kcal/mol): -1769.5113740821
Atomization energy at 298.15 K (kcal/mol): -1779.757341034
Atomization enthalpy at 298.15 K (kcal/mol): -1789.833253047
Atomization free energy at 298.15 K (kcal/mol): -1648.392724447