Molecule SMILES: CC1(C)NC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.10459, 1.66352, 1.27131
Dipole moment mu (Debye): 5.1921
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1091.3981
Zero-point vibrational energy (Hartree): 0.157973
Internal energy at 0 K (Hartree): -419.206331
Internal energy at 298.15 K (Hartree): -419.197128
Enthalpy at 298.15 K (Hartree): -419.196184
Free energy at 298.15 K (Hartree): -419.239921
Heat capacity at 298.15 K (cal/mol K): 34.758
Atomization energy at 0 K (kcal/mol): -1813.920186012
Atomization energy at 298.15 K (kcal/mol): -1825.0314878751
Atomization enthalpy at 298.15 K (kcal/mol): -1835.700395893
Atomization free energy at 298.15 K (kcal/mol): -1685.127101307