Molecule SMILES: CCC1CN(C)C(=O)N1
Rotational constants A, B, C (GHz): 2.95969, 1.1426, 0.93203
Dipole moment mu (Debye): 3.9515
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1343.5561
Zero-point vibrational energy (Hartree): 0.183864
Internal energy at 0 K (Hartree): -420.468231
Internal energy at 298.15 K (Hartree): -420.458741
Enthalpy at 298.15 K (Hartree): -420.457797
Free energy at 298.15 K (Hartree): -420.502648
Heat capacity at 298.15 K (cal/mol K): 34.816
Atomization energy at 0 K (kcal/mol): -1977.9221731981
Atomization energy at 298.15 K (kcal/mol): -1990.630485466
Atomization enthalpy at 298.15 K (kcal/mol): -2002.4853854941
Atomization free energy at 298.15 K (kcal/mol): -1836.2770766641