Molecule SMILES: CCc1c(=O)cnon1
Rotational constants A, B, C (GHz): 2.67011, 1.49586, 0.97008
Dipole moment mu (Debye): 1.0455
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0923
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 1156.5572
Zero-point vibrational energy (Hartree): 0.111087
Internal energy at 0 K (Hartree): -453.896599
Internal energy at 298.15 K (Hartree): -453.888505
Enthalpy at 298.15 K (Hartree): -453.88756
Free energy at 298.15 K (Hartree): -453.929959
Heat capacity at 298.15 K (cal/mol K): 29.327
Atomization energy at 0 K (kcal/mol): -1483.569955489
Atomization energy at 298.15 K (kcal/mol): -1491.822326348
Atomization enthalpy at 298.15 K (kcal/mol): -1500.118622837
Atomization free energy at 298.15 K (kcal/mol): -1381.118443586