Molecule SMILES: CC(=O)Cn1cccc1
Rotational constants A, B, C (GHz): 4.45531, 0.9445, 0.94008
Dipole moment mu (Debye): 3.8212
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1331.3054
Zero-point vibrational energy (Hartree): 0.146921
Internal energy at 0 K (Hartree): -401.998574
Internal energy at 298.15 K (Hartree): -401.989593
Enthalpy at 298.15 K (Hartree): -401.988649
Free energy at 298.15 K (Hartree): -402.035057
Heat capacity at 298.15 K (cal/mol K): 31.993
Atomization energy at 0 K (kcal/mol): -1832.497589957
Atomization energy at 298.15 K (kcal/mol): -1842.860273583
Atomization enthalpy at 298.15 K (kcal/mol): -1852.936185596
Atomization free energy at 298.15 K (kcal/mol): -1712.513476594