Molecule SMILES: CCN1CC(C=O)C1=O
Rotational constants A, B, C (GHz): 2.45689, 1.16716, 0.95773
Dipole moment mu (Debye): 3.2038
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1296.3911
Zero-point vibrational energy (Hartree): 0.146273
Internal energy at 0 K (Hartree): -439.119788
Internal energy at 298.15 K (Hartree): -439.110371
Enthalpy at 298.15 K (Hartree): -439.109426
Free energy at 298.15 K (Hartree): -439.155322
Heat capacity at 298.15 K (cal/mol K): 32.525
Atomization energy at 0 K (kcal/mol): -1771.8846131201
Atomization energy at 298.15 K (kcal/mol): -1781.973075313
Atomization enthalpy at 298.15 K (kcal/mol): -1792.048359817
Atomization free energy at 298.15 K (kcal/mol): -1651.048970044