Molecule SMILES: Cc1c[nH]c(c1C=O)C
Rotational constants A, B, C (GHz): 2.25818, 1.62689, 0.95678
Dipole moment mu (Debye): 5.4062
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1211.1437
Zero-point vibrational energy (Hartree): 0.147138
Internal energy at 0 K (Hartree): -402.018459
Internal energy at 298.15 K (Hartree): -402.009134
Enthalpy at 298.15 K (Hartree): -402.008189
Free energy at 298.15 K (Hartree): -402.053192
Heat capacity at 298.15 K (cal/mol K): 33.337
Atomization energy at 0 K (kcal/mol): -1844.9756064221
Atomization energy at 298.15 K (kcal/mol): -1855.1224269521
Atomization enthalpy at 298.15 K (kcal/mol): -1865.197711456
Atomization free energy at 298.15 K (kcal/mol): -1723.8933523091