Molecule SMILES: Cc1c(ocn1)C(C)C
Rotational constants A, B, C (GHz): 2.49825, 1.29564, 1.05491
Dipole moment mu (Debye): 1.8177
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1252.6494
Zero-point vibrational energy (Hartree): 0.1704
Internal energy at 0 K (Hartree): -403.202234
Internal energy at 298.15 K (Hartree): -403.192738
Enthalpy at 298.15 K (Hartree): -403.191793
Free energy at 298.15 K (Hartree): -403.236952
Heat capacity at 298.15 K (cal/mol K): 34.439
Atomization energy at 0 K (kcal/mol): -1959.953452983
Atomization energy at 298.15 K (kcal/mol): -1971.7700749621
Atomization enthalpy at 298.15 K (kcal/mol): -1983.031351476
Atomization free energy at 298.15 K (kcal/mol): -1825.4908244631