Molecule SMILES: CC(C)c1c[nH]nc1O
Rotational constants A, B, C (GHz): 2.57334, 1.37275, 0.98125
Dipole moment mu (Debye): 1.7972
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1231.7159
Zero-point vibrational energy (Hartree): 0.159973
Internal energy at 0 K (Hartree): -419.240361
Internal energy at 298.15 K (Hartree): -419.231248
Enthalpy at 298.15 K (Hartree): -419.230303
Free energy at 298.15 K (Hartree): -419.274222
Heat capacity at 298.15 K (cal/mol K): 34.325
Atomization energy at 0 K (kcal/mol): -1835.274317282
Atomization energy at 298.15 K (kcal/mol): -1846.442094955
Atomization enthalpy at 298.15 K (kcal/mol): -1857.110375464
Atomization free energy at 298.15 K (kcal/mol): -1706.6512875161