Molecule SMILES: CCc1cc(n[nH]1)C=O
Rotational constants A, B, C (GHz): 5.52686, 0.83001, 0.76969
Dipole moment mu (Debye): 6.0179
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1480.32
Zero-point vibrational energy (Hartree): 0.136734
Internal energy at 0 K (Hartree): -418.047197
Internal energy at 298.15 K (Hartree): -418.038537
Enthalpy at 298.15 K (Hartree): -418.037593
Free energy at 298.15 K (Hartree): -418.081757
Heat capacity at 298.15 K (cal/mol K): 30.747
Atomization energy at 0 K (kcal/mol): -1714.4047887201
Atomization energy at 298.15 K (kcal/mol): -1724.0797224821
Atomization enthalpy at 298.15 K (kcal/mol): -1733.5626384901
Atomization free energy at 298.15 K (kcal/mol): -1599.5913495171