Molecule SMILES: C1CC12C=CCC(=O)N2
Rotational constants A, B, C (GHz): 2.93334, 1.4214, 1.04316
Dipole moment mu (Debye): 3.7116
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1150.3641
Zero-point vibrational energy (Hartree): 0.149042
Internal energy at 0 K (Hartree): -401.984062
Internal energy at 298.15 K (Hartree): -401.976178
Enthalpy at 298.15 K (Hartree): -401.975234
Free energy at 298.15 K (Hartree): -402.016851
Heat capacity at 298.15 K (cal/mol K): 30.845
Atomization energy at 0 K (kcal/mol): -1823.3911793491
Atomization energy at 298.15 K (kcal/mol): -1834.442240348
Atomization enthalpy at 298.15 K (kcal/mol): -1844.518152361
Atomization free energy at 298.15 K (kcal/mol): -1701.0890477401