Molecule SMILES: Cc1cc([nH]c1O)C=O
Rotational constants A, B, C (GHz): 3.52756, 1.11176, 0.84983
Dipole moment mu (Debye): 4.6618
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1296.8574
Zero-point vibrational energy (Hartree): 0.123985
Internal energy at 0 K (Hartree): -437.949347
Internal energy at 298.15 K (Hartree): -437.940531
Enthalpy at 298.15 K (Hartree): -437.939587
Free energy at 298.15 K (Hartree): -437.983367
Heat capacity at 298.15 K (cal/mol K): 31.735
Atomization energy at 0 K (kcal/mol): -1665.273971565
Atomization energy at 298.15 K (kcal/mol): -1673.962461179
Atomization enthalpy at 298.15 K (kcal/mol): -1682.852381182
Atomization free energy at 298.15 K (kcal/mol): -1556.859241635