Molecule SMILES: C1c2c(onn2)CC1=O
Rotational constants A, B, C (GHz): 4.76148, 1.28567, 1.02519
Dipole moment mu (Debye): 1.585
Isotropic polarizability alpha (Bohr^3): 64.88
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1045.8966
Zero-point vibrational energy (Hartree): 0.089086
Internal energy at 0 K (Hartree): -452.744183
Internal energy at 298.15 K (Hartree): -452.737275
Enthalpy at 298.15 K (Hartree): -452.736331
Free energy at 298.15 K (Hartree): -452.775813
Heat capacity at 298.15 K (cal/mol K): 25.73
Atomization energy at 0 K (kcal/mol): -1388.2701636591
Atomization energy at 298.15 K (kcal/mol): -1395.4896547041
Atomization enthalpy at 298.15 K (kcal/mol): -1402.6005866921
Atomization free energy at 298.15 K (kcal/mol): -1298.1040229581