Molecule SMILES: OC1CC2(C1)NCC2=O
Rotational constants A, B, C (GHz): 2.85045, 1.50473, 1.17908
Dipole moment mu (Debye): 3.4787
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1068.1599
Zero-point vibrational energy (Hartree): 0.147549
Internal energy at 0 K (Hartree): -439.064122
Internal energy at 298.15 K (Hartree): -439.056046
Enthalpy at 298.15 K (Hartree): -439.055101
Free energy at 298.15 K (Hartree): -439.096641
Heat capacity at 298.15 K (cal/mol K): 31.483
Atomization energy at 0 K (kcal/mol): -1736.953697126
Atomization energy at 298.15 K (kcal/mol): -1747.883648888
Atomization enthalpy at 298.15 K (kcal/mol): -1757.958933392
Atomization free energy at 298.15 K (kcal/mol): -1614.2261144151