Molecule SMILES: CC1=C(C=O)C2CC2N1
Rotational constants A, B, C (GHz): 2.2295, 1.66453, 1.03248
Dipole moment mu (Debye): 5.6367
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1156.3888
Zero-point vibrational energy (Hartree): 0.147782
Internal energy at 0 K (Hartree): -401.968289
Internal energy at 298.15 K (Hartree): -401.959828
Enthalpy at 298.15 K (Hartree): -401.958884
Free energy at 298.15 K (Hartree): -402.001333
Heat capacity at 298.15 K (cal/mol K): 31.89
Atomization energy at 0 K (kcal/mol): -1813.4934798921
Atomization energy at 298.15 K (kcal/mol): -1824.1824681981
Atomization enthalpy at 298.15 K (kcal/mol): -1834.258380211
Atomization free energy at 298.15 K (kcal/mol): -1691.351363078