Molecule SMILES: C1CC1C2=CCC(=O)N2
Rotational constants A, B, C (GHz): 3.77242, 1.07087, 0.89807
Dipole moment mu (Debye): 3.8506
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1300.2843
Zero-point vibrational energy (Hartree): 0.148475
Internal energy at 0 K (Hartree): -401.987601
Internal energy at 298.15 K (Hartree): -401.979444
Enthalpy at 298.15 K (Hartree): -401.978499
Free energy at 298.15 K (Hartree): -402.020658
Heat capacity at 298.15 K (cal/mol K): 31.248
Atomization energy at 0 K (kcal/mol): -1825.6119337
Atomization energy at 298.15 K (kcal/mol): -1836.4916847421
Atomization enthalpy at 298.15 K (kcal/mol): -1846.566969246
Atomization free energy at 298.15 K (kcal/mol): -1703.4779745031