Molecule SMILES: Cc1c(con1)N(C)C
Rotational constants A, B, C (GHz): 2.55069, 1.44149, 0.99386
Dipole moment mu (Debye): 3.666
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1216.8275
Zero-point vibrational energy (Hartree): 0.158572
Internal energy at 0 K (Hartree): -419.191966
Internal energy at 298.15 K (Hartree): -419.182784
Enthalpy at 298.15 K (Hartree): -419.18184
Free energy at 298.15 K (Hartree): -419.225964
Heat capacity at 298.15 K (cal/mol K): 33.624
Atomization energy at 0 K (kcal/mol): -1804.906019227
Atomization energy at 298.15 K (kcal/mol): -1816.0304987791
Atomization enthalpy at 298.15 K (kcal/mol): -1826.699406797
Atomization free energy at 298.15 K (kcal/mol): -1676.368958194