Molecule SMILES: CC1NC11CCC1C=O
Rotational constants A, B, C (GHz): 2.23332, 1.34682, 1.03079
Dipole moment mu (Debye): 2.0554
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1243.5498
Zero-point vibrational energy (Hartree): 0.169576
Internal energy at 0 K (Hartree): -403.125568
Internal energy at 298.15 K (Hartree): -403.116289
Enthalpy at 298.15 K (Hartree): -403.115345
Free energy at 298.15 K (Hartree): -403.160503
Heat capacity at 298.15 K (cal/mol K): 33.955
Atomization energy at 0 K (kcal/mol): -1911.844847989
Atomization energy at 298.15 K (kcal/mol): -1923.7976394211
Atomization enthalpy at 298.15 K (kcal/mol): -1935.059543444
Atomization free energy at 298.15 K (kcal/mol): -1777.518388922