Molecule SMILES: CCCC12CC1C(=O)N2
Rotational constants A, B, C (GHz): 4.44996, 0.83305, 0.77032
Dipole moment mu (Debye): 4.0564
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1534.1725
Zero-point vibrational energy (Hartree): 0.170599
Internal energy at 0 K (Hartree): -403.15323
Internal energy at 298.15 K (Hartree): -403.144219
Enthalpy at 298.15 K (Hartree): -403.143275
Free energy at 298.15 K (Hartree): -403.187509
Heat capacity at 298.15 K (cal/mol K): 33.776
Atomization energy at 0 K (kcal/mol): -1929.2030019471
Atomization energy at 298.15 K (kcal/mol): -1941.3239657911
Atomization enthalpy at 298.15 K (kcal/mol): -1952.585869814
Atomization free energy at 298.15 K (kcal/mol): -1794.4648969761