Molecule SMILES: Cc1c(nco1)N(C)C
Rotational constants A, B, C (GHz): 2.586, 1.35424, 1.08828
Dipole moment mu (Debye): 1.0805
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1198.8414
Zero-point vibrational energy (Hartree): 0.15878
Internal energy at 0 K (Hartree): -419.233074
Internal energy at 298.15 K (Hartree): -419.223753
Enthalpy at 298.15 K (Hartree): -419.222809
Free energy at 298.15 K (Hartree): -419.267804
Heat capacity at 298.15 K (cal/mol K): 33.412
Atomization energy at 0 K (kcal/mol): -1830.701659199
Atomization energy at 298.15 K (kcal/mol): -1841.738915
Atomization enthalpy at 298.15 K (kcal/mol): -1852.407823018
Atomization free energy at 298.15 K (kcal/mol): -1702.623934754