Molecule SMILES: CCN1CC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.6009, 1.15012, 0.92042
Dipole moment mu (Debye): 2.5425
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1309.6021
Zero-point vibrational energy (Hartree): 0.144335
Internal energy at 0 K (Hartree): -439.073371
Internal energy at 298.15 K (Hartree): -439.063762
Enthalpy at 298.15 K (Hartree): -439.062817
Free energy at 298.15 K (Hartree): -439.108154
Heat capacity at 298.15 K (cal/mol K): 33.968
Atomization energy at 0 K (kcal/mol): -1742.7575278671
Atomization energy at 298.15 K (kcal/mol): -1752.7255083321
Atomization enthalpy at 298.15 K (kcal/mol): -1762.800792836
Atomization free energy at 298.15 K (kcal/mol): -1621.450625532