Molecule SMILES: CCc1c(nco1)NC
Rotational constants A, B, C (GHz): 2.48272, 1.27695, 0.90667
Dipole moment mu (Debye): 1.8398
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.187
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1330.9464
Zero-point vibrational energy (Hartree): 0.15973
Internal energy at 0 K (Hartree): -419.239819
Internal energy at 298.15 K (Hartree): -419.230391
Enthalpy at 298.15 K (Hartree): -419.229446
Free energy at 298.15 K (Hartree): -419.275226
Heat capacity at 298.15 K (cal/mol K): 33.366
Atomization energy at 0 K (kcal/mol): -1834.9342074041
Atomization energy at 298.15 K (kcal/mol): -1845.904319742
Atomization enthalpy at 298.15 K (kcal/mol): -1856.572600251
Atomization free energy at 298.15 K (kcal/mol): -1707.281306552