Molecule SMILES: CC(C)c1c(n[nH]n1)O
Rotational constants A, B, C (GHz): 2.6011, 1.28295, 1.05682
Dipole moment mu (Debye): 0.8796
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1207.449
Zero-point vibrational energy (Hartree): 0.148271
Internal energy at 0 K (Hartree): -435.282647
Internal energy at 298.15 K (Hartree): -435.273553
Enthalpy at 298.15 K (Hartree): -435.272609
Free energy at 298.15 K (Hartree): -435.31752
Heat capacity at 298.15 K (cal/mol K): 33.218
Atomization energy at 0 K (kcal/mol): -1713.204991512
Atomization energy at 298.15 K (kcal/mol): -1723.495511603
Atomization enthalpy at 298.15 K (kcal/mol): -1733.571423616
Atomization free energy at 298.15 K (kcal/mol): -1591.5943748211