Molecule SMILES: CC(C)(c1c[nH]nn1)O
Rotational constants A, B, C (GHz): 3.22555, 1.22569, 1.09923
Dipole moment mu (Debye): 3.0803
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1159.714
Zero-point vibrational energy (Hartree): 0.147117
Internal energy at 0 K (Hartree): -435.272988
Internal energy at 298.15 K (Hartree): -435.264038
Enthalpy at 298.15 K (Hartree): -435.263094
Free energy at 298.15 K (Hartree): -435.306609
Heat capacity at 298.15 K (cal/mol K): 33.541
Atomization energy at 0 K (kcal/mol): -1707.1438820811
Atomization energy at 298.15 K (kcal/mol): -1717.5247634681
Atomization enthalpy at 298.15 K (kcal/mol): -1727.600675481
Atomization free energy at 298.15 K (kcal/mol): -1584.747624122