Molecule SMILES: Cc1c(=O)cc[nH]n1
Rotational constants A, B, C (GHz): 3.33452, 2.3341, 1.3846
Dipole moment mu (Debye): 4.8095
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 840.7076
Zero-point vibrational energy (Hartree): 0.109028
Internal energy at 0 K (Hartree): -378.759488
Internal energy at 298.15 K (Hartree): -378.752628
Enthalpy at 298.15 K (Hartree): -378.751684
Free energy at 298.15 K (Hartree): -378.790451
Heat capacity at 298.15 K (cal/mol K): 25.765
Atomization energy at 0 K (kcal/mol): -1438.055472701
Atomization energy at 298.15 K (kcal/mol): -1446.193636922
Atomization enthalpy at 298.15 K (kcal/mol): -1453.898192424
Atomization free energy at 298.15 K (kcal/mol): -1343.4829638021