Molecule SMILES: Cc1cc(c([nH]1)C)CO
Rotational constants A, B, C (GHz): 2.52282, 1.18764, 0.86132
Dipole moment mu (Debye): 1.8589
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1391.3402
Zero-point vibrational energy (Hartree): 0.170048
Internal energy at 0 K (Hartree): -403.192516
Internal energy at 298.15 K (Hartree): -403.182291
Enthalpy at 298.15 K (Hartree): -403.181347
Free energy at 298.15 K (Hartree): -403.229386
Heat capacity at 298.15 K (cal/mol K): 36.255
Atomization energy at 0 K (kcal/mol): -1953.8553205211
Atomization energy at 298.15 K (kcal/mol): -1965.2144884391
Atomization enthalpy at 298.15 K (kcal/mol): -1976.476392462
Atomization free energy at 298.15 K (kcal/mol): -1820.743091369