Molecule SMILES: CC1CCN(C=N)C1=O
Rotational constants A, B, C (GHz): 2.81205, 1.35796, 1.03135
Dipole moment mu (Debye): 5.1969
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1197.6559
Zero-point vibrational energy (Hartree): 0.160412
Internal energy at 0 K (Hartree): -419.255351
Internal energy at 298.15 K (Hartree): -419.24639
Enthalpy at 298.15 K (Hartree): -419.245446
Free energy at 298.15 K (Hartree): -419.289531
Heat capacity at 298.15 K (cal/mol K): 32.427
Atomization energy at 0 K (kcal/mol): -1844.6806771921
Atomization energy at 298.15 K (kcal/mol): -1855.9438362331
Atomization enthalpy at 298.15 K (kcal/mol): -1866.6127442511
Atomization free energy at 298.15 K (kcal/mol): -1716.2578227971