Molecule SMILES: CCC1C2N(C)C1C2=O
Rotational constants A, B, C (GHz): 3.0644, 1.15179, 0.98437
Dipole moment mu (Debye): 2.1951
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1291.2228
Zero-point vibrational energy (Hartree): 0.169538
Internal energy at 0 K (Hartree): -403.092704
Internal energy at 298.15 K (Hartree): -403.083647
Enthalpy at 298.15 K (Hartree): -403.082703
Free energy at 298.15 K (Hartree): -403.126534
Heat capacity at 298.15 K (cal/mol K): 33.921
Atomization energy at 0 K (kcal/mol): -1891.2223922131
Atomization energy at 298.15 K (kcal/mol): -1903.314490643
Atomization enthalpy at 298.15 K (kcal/mol): -1914.576394666
Atomization free energy at 298.15 K (kcal/mol): -1756.202535701