Molecule SMILES: CCc1c(nco1)O
Rotational constants A, B, C (GHz): 3.31831, 1.81698, 1.26003
Dipole moment mu (Debye): 0.505
Isotropic polarizability alpha (Bohr^3): 63.85
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 949.8829
Zero-point vibrational energy (Hartree): 0.119366
Internal energy at 0 K (Hartree): -399.839536
Internal energy at 298.15 K (Hartree): -399.831933
Enthalpy at 298.15 K (Hartree): -399.830989
Free energy at 298.15 K (Hartree): -399.871935
Heat capacity at 298.15 K (cal/mol K): 27.43
Atomization energy at 0 K (kcal/mol): -1500.2146317141
Atomization energy at 298.15 K (kcal/mol): -1508.775109492
Atomization enthalpy at 298.15 K (kcal/mol): -1517.072660999
Atomization free energy at 298.15 K (kcal/mol): -1399.9098281001