Molecule SMILES: CCc1c(cno1)C=O
Rotational constants A, B, C (GHz): 2.40372, 1.34258, 0.91148
Dipole moment mu (Debye): 3.4578
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1249.6397
Zero-point vibrational energy (Hartree): 0.123696
Internal energy at 0 K (Hartree): -437.903036
Internal energy at 298.15 K (Hartree): -437.894582
Enthalpy at 298.15 K (Hartree): -437.893638
Free energy at 298.15 K (Hartree): -437.937142
Heat capacity at 298.15 K (cal/mol K): 29.831
Atomization energy at 0 K (kcal/mol): -1636.2134022661
Atomization energy at 298.15 K (kcal/mol): -1645.1290501381
Atomization enthalpy at 298.15 K (kcal/mol): -1654.0189701411
Atomization free energy at 298.15 K (kcal/mol): -1527.85263811