Molecule SMILES: Cc1cc[nH]c1CO
Rotational constants A, B, C (GHz): 3.13937, 1.82042, 1.19067
Dipole moment mu (Debye): 2.0742
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.1912
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1000.347
Zero-point vibrational energy (Hartree): 0.142837
Internal energy at 0 K (Hartree): -363.898272
Internal energy at 298.15 K (Hartree): -363.890006
Enthalpy at 298.15 K (Hartree): -363.889062
Free energy at 298.15 K (Hartree): -363.931239
Heat capacity at 298.15 K (cal/mol K): 30.109
Atomization energy at 0 K (kcal/mol): -1673.4052331871
Atomization energy at 298.15 K (kcal/mol): -1683.3274054951
Atomization enthalpy at 298.15 K (kcal/mol): -1692.810949012
Atomization free energy at 298.15 K (kcal/mol): -1560.3419165851