Molecule SMILES: Cc1c(nco1)C(C)C
Rotational constants A, B, C (GHz): 2.52278, 1.27406, 1.04403
Dipole moment mu (Debye): 1.6974
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1260.1926
Zero-point vibrational energy (Hartree): 0.170398
Internal energy at 0 K (Hartree): -403.202563
Internal energy at 298.15 K (Hartree): -403.193103
Enthalpy at 298.15 K (Hartree): -403.192159
Free energy at 298.15 K (Hartree): -403.237146
Heat capacity at 298.15 K (cal/mol K): 34.413
Atomization energy at 0 K (kcal/mol): -1960.1599034441
Atomization energy at 298.15 K (kcal/mol): -1971.9991157471
Atomization enthalpy at 298.15 K (kcal/mol): -1983.26101977
Atomization free energy at 298.15 K (kcal/mol): -1825.6125612091