Molecule SMILES: CC1=C2CCC2C(=O)N1
Rotational constants A, B, C (GHz): 2.21009, 1.84128, 1.0814
Dipole moment mu (Debye): 3.524
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1116.2078
Zero-point vibrational energy (Hartree): 0.148646
Internal energy at 0 K (Hartree): -401.971208
Internal energy at 298.15 K (Hartree): -401.96313
Enthalpy at 298.15 K (Hartree): -401.962185
Free energy at 298.15 K (Hartree): -402.003733
Heat capacity at 298.15 K (cal/mol K): 30.962
Atomization energy at 0 K (kcal/mol): -1815.3251786631
Atomization energy at 298.15 K (kcal/mol): -1826.2545029161
Atomization enthalpy at 298.15 K (kcal/mol): -1836.32978742
Atomization free energy at 298.15 K (kcal/mol): -1692.8573846781