Molecule SMILES: CC(C)c1ccc([nH]1)O
Rotational constants A, B, C (GHz): 3.68146, 0.99924, 0.8398
Dipole moment mu (Debye): 0.819
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.1743
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1409.7613
Zero-point vibrational energy (Hartree): 0.170604
Internal energy at 0 K (Hartree): -403.192389
Internal energy at 298.15 K (Hartree): -403.182801
Enthalpy at 298.15 K (Hartree): -403.181856
Free energy at 298.15 K (Hartree): -403.226848
Heat capacity at 298.15 K (cal/mol K): 36.094
Atomization energy at 0 K (kcal/mol): -1953.7756268781
Atomization energy at 298.15 K (kcal/mol): -1965.5345180291
Atomization enthalpy at 298.15 K (kcal/mol): -1976.795794543
Atomization free energy at 298.15 K (kcal/mol): -1819.1504735271