Molecule SMILES: CCC12CC3C(N13)C2=O
Rotational constants A, B, C (GHz): 2.6881, 1.67161, 1.27158
Dipole moment mu (Debye): 2.72
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1036.3656
Zero-point vibrational energy (Hartree): 0.147791
Internal energy at 0 K (Hartree): -401.917179
Internal energy at 298.15 K (Hartree): -401.909232
Enthalpy at 298.15 K (Hartree): -401.908288
Free energy at 298.15 K (Hartree): -401.949762
Heat capacity at 298.15 K (cal/mol K): 30.332
Atomization energy at 0 K (kcal/mol): -1781.421494902
Atomization energy at 298.15 K (kcal/mol): -1792.433022834
Atomization enthalpy at 298.15 K (kcal/mol): -1802.508934847
Atomization free energy at 298.15 K (kcal/mol): -1658.9900964391