Molecule SMILES: CC(C)(c1cn[nH]n1)O
Rotational constants A, B, C (GHz): 3.23789, 1.21618, 1.09083
Dipole moment mu (Debye): 1.3288
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1163.4516
Zero-point vibrational energy (Hartree): 0.147826
Internal energy at 0 K (Hartree): -435.277749
Internal energy at 298.15 K (Hartree): -435.268846
Enthalpy at 298.15 K (Hartree): -435.267902
Free energy at 298.15 K (Hartree): -435.311557
Heat capacity at 298.15 K (cal/mol K): 33.208
Atomization energy at 0 K (kcal/mol): -1710.13145243
Atomization energy at 298.15 K (kcal/mol): -1720.54182674
Atomization enthalpy at 298.15 K (kcal/mol): -1730.617738753
Atomization free energy at 298.15 K (kcal/mol): -1587.852538654