Molecule SMILES: CC1=CCC(=O)C2NC12
Rotational constants A, B, C (GHz): 2.98143, 1.40111, 1.1009
Dipole moment mu (Debye): 3.2188
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1131.169
Zero-point vibrational energy (Hartree): 0.148444
Internal energy at 0 K (Hartree): -401.960172
Internal energy at 298.15 K (Hartree): -401.952158
Enthalpy at 298.15 K (Hartree): -401.951214
Free energy at 298.15 K (Hartree): -401.992684
Heat capacity at 298.15 K (cal/mol K): 30.959
Atomization energy at 0 K (kcal/mol): -1808.3999893391
Atomization energy at 298.15 K (kcal/mol): -1819.3694741681
Atomization enthalpy at 298.15 K (kcal/mol): -1829.445386181
Atomization free energy at 298.15 K (kcal/mol): -1685.9240377371