Molecule SMILES: CCn1cccc1C=O
Rotational constants A, B, C (GHz): 2.03961, 1.6276, 0.97303
Dipole moment mu (Debye): 4.7317
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1214.8809
Zero-point vibrational energy (Hartree): 0.148454
Internal energy at 0 K (Hartree): -402.003641
Internal energy at 298.15 K (Hartree): -401.995125
Enthalpy at 298.15 K (Hartree): -401.994181
Free energy at 298.15 K (Hartree): -402.037126
Heat capacity at 298.15 K (cal/mol K): 31.38
Atomization energy at 0 K (kcal/mol): -1835.6771780601
Atomization energy at 298.15 K (kcal/mol): -1846.331653371
Atomization enthalpy at 298.15 K (kcal/mol): -1856.407565384
Atomization free energy at 298.15 K (kcal/mol): -1713.811792715