Molecule SMILES: CCC12CC1C(=O)N2
Rotational constants A, B, C (GHz): 4.84665, 1.38783, 1.23324
Dipole moment mu (Debye): 3.9992
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1012.0538
Zero-point vibrational energy (Hartree): 0.142245
Internal energy at 0 K (Hartree): -363.864589
Internal energy at 298.15 K (Hartree): -363.856934
Enthalpy at 298.15 K (Hartree): -363.85599
Free energy at 298.15 K (Hartree): -363.896627
Heat capacity at 298.15 K (cal/mol K): 28.899
Atomization energy at 0 K (kcal/mol): -1652.2688475401
Atomization energy at 298.15 K (kcal/mol): -1662.5744278471
Atomization enthalpy at 298.15 K (kcal/mol): -1672.057971364
Atomization free energy at 298.15 K (kcal/mol): -1538.6225750771