Molecule SMILES: Cc1c(c[nH]n1)C=O
Rotational constants A, B, C (GHz): 3.40524, 1.86663, 1.2148
Dipole moment mu (Debye): 2.4784
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 929.5453
Zero-point vibrational energy (Hartree): 0.108411
Internal energy at 0 K (Hartree): -378.76463
Internal energy at 298.15 K (Hartree): -378.757361
Enthalpy at 298.15 K (Hartree): -378.756417
Free energy at 298.15 K (Hartree): -378.796402
Heat capacity at 298.15 K (cal/mol K): 25.92
Atomization energy at 0 K (kcal/mol): -1441.282123979
Atomization energy at 298.15 K (kcal/mol): -1449.163637019
Atomization enthalpy at 298.15 K (kcal/mol): -1456.868192521
Atomization free energy at 298.15 K (kcal/mol): -1347.217269861