Molecule SMILES: CC(C)c1c[nH]cc1O
Rotational constants A, B, C (GHz): 2.46928, 1.36876, 0.98035
Dipole moment mu (Debye): 1.7459
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.1862
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1254.4335
Zero-point vibrational energy (Hartree): 0.170543
Internal energy at 0 K (Hartree): -403.186725
Internal energy at 298.15 K (Hartree): -403.177069
Enthalpy at 298.15 K (Hartree): -403.176124
Free energy at 298.15 K (Hartree): -403.221009
Heat capacity at 298.15 K (cal/mol K): 36.294
Atomization energy at 0 K (kcal/mol): -1950.2214159021
Atomization energy at 298.15 K (kcal/mol): -1961.9376364411
Atomization enthalpy at 298.15 K (kcal/mol): -1973.198912955
Atomization free energy at 298.15 K (kcal/mol): -1815.486448476