Molecule SMILES: CCc1c(ocn1)CO
Rotational constants A, B, C (GHz): 1.77829, 1.76809, 0.99937
Dipole moment mu (Debye): 1.279
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1209.8015
Zero-point vibrational energy (Hartree): 0.14779
Internal energy at 0 K (Hartree): -439.119091
Internal energy at 298.15 K (Hartree): -439.109999
Enthalpy at 298.15 K (Hartree): -439.109055
Free energy at 298.15 K (Hartree): -439.154286
Heat capacity at 298.15 K (cal/mol K): 32.235
Atomization energy at 0 K (kcal/mol): -1771.4472393471
Atomization energy at 298.15 K (kcal/mol): -1781.7396419651
Atomization enthalpy at 298.15 K (kcal/mol): -1791.8155539781
Atomization free energy at 298.15 K (kcal/mol): -1650.3988707201