Molecule SMILES: CCc1c(nco1)C=O
Rotational constants A, B, C (GHz): 2.47574, 1.33865, 0.91803
Dipole moment mu (Debye): 5.075
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1243.2177
Zero-point vibrational energy (Hartree): 0.124132
Internal energy at 0 K (Hartree): -437.935128
Internal energy at 298.15 K (Hartree): -437.926749
Enthalpy at 298.15 K (Hartree): -437.925805
Free energy at 298.15 K (Hartree): -437.969031
Heat capacity at 298.15 K (cal/mol K): 29.608
Atomization energy at 0 K (kcal/mol): -1656.3514210941
Atomization energy at 298.15 K (kcal/mol): -1665.314132141
Atomization enthalpy at 298.15 K (kcal/mol): -1674.2040521441
Atomization free energy at 298.15 K (kcal/mol): -1547.863272611