Molecule SMILES: CC(C)c1[nH]nc(n1)O
Rotational constants A, B, C (GHz): 3.882, 1.05325, 0.87525
Dipole moment mu (Debye): 3.5976
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1326.85
Zero-point vibrational energy (Hartree): 0.148801
Internal energy at 0 K (Hartree): -435.309997
Internal energy at 298.15 K (Hartree): -435.301166
Enthalpy at 298.15 K (Hartree): -435.300222
Free energy at 298.15 K (Hartree): -435.34407
Heat capacity at 298.15 K (cal/mol K): 32.779
Atomization energy at 0 K (kcal/mol): -1730.3673626621
Atomization energy at 298.15 K (kcal/mol): -1740.8229176201
Atomization enthalpy at 298.15 K (kcal/mol): -1750.8988296331
Atomization free energy at 298.15 K (kcal/mol): -1608.254738771