Molecule SMILES: CC(C)c1c(cn[nH]1)O
Rotational constants A, B, C (GHz): 2.48291, 1.29145, 1.04289
Dipole moment mu (Debye): 1.3553
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1233.0718
Zero-point vibrational energy (Hartree): 0.159523
Internal energy at 0 K (Hartree): -419.230745
Internal energy at 298.15 K (Hartree): -419.221256
Enthalpy at 298.15 K (Hartree): -419.220311
Free energy at 298.15 K (Hartree): -419.265636
Heat capacity at 298.15 K (cal/mol K): 34.632
Atomization energy at 0 K (kcal/mol): -1829.2401907381
Atomization energy at 298.15 K (kcal/mol): -1840.172025027
Atomization enthalpy at 298.15 K (kcal/mol): -1850.840305536
Atomization free energy at 298.15 K (kcal/mol): -1701.263495242