Molecule SMILES: Cc1c[nH]cc1CC=O
Rotational constants A, B, C (GHz): 2.91765, 1.19845, 0.93154
Dipole moment mu (Debye): 4.2608
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1253.7595
Zero-point vibrational energy (Hartree): 0.14726
Internal energy at 0 K (Hartree): -402.00149
Internal energy at 298.15 K (Hartree): -401.992406
Enthalpy at 298.15 K (Hartree): -401.991461
Free energy at 298.15 K (Hartree): -402.036258
Heat capacity at 298.15 K (cal/mol K): 32.719
Atomization energy at 0 K (kcal/mol): -1834.327406201
Atomization energy at 298.15 K (kcal/mol): -1844.6254564001
Atomization enthalpy at 298.15 K (kcal/mol): -1854.700740904
Atomization free energy at 298.15 K (kcal/mol): -1713.267114903