Molecule SMILES: CCC1(CN1)C(=O)NC
Rotational constants A, B, C (GHz): 2.29549, 1.26076, 1.0078
Dipole moment mu (Debye): 2.7901
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1310.197
Zero-point vibrational energy (Hartree): 0.182173
Internal energy at 0 K (Hartree): -420.424486
Internal energy at 298.15 K (Hartree): -420.414272
Enthalpy at 298.15 K (Hartree): -420.413328
Free energy at 298.15 K (Hartree): -420.460029
Heat capacity at 298.15 K (cal/mol K): 36.709
Atomization energy at 0 K (kcal/mol): -1950.471791993
Atomization energy at 298.15 K (kcal/mol): -1962.725787745
Atomization enthalpy at 298.15 K (kcal/mol): -1974.580687773
Atomization free energy at 298.15 K (kcal/mol): -1809.5332705931