Molecule SMILES: CCC12CCC(O)C1N2
Rotational constants A, B, C (GHz): 3.7553, 1.05904, 0.94137
Dipole moment mu (Debye): 2.8631
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1335.2419
Zero-point vibrational energy (Hartree): 0.195183
Internal energy at 0 K (Hartree): -404.342934
Internal energy at 298.15 K (Hartree): -404.333792
Enthalpy at 298.15 K (Hartree): -404.332848
Free energy at 298.15 K (Hartree): -404.376652
Heat capacity at 298.15 K (cal/mol K): 35.308
Atomization energy at 0 K (kcal/mol): -2047.9013493691
Atomization energy at 298.15 K (kcal/mol): -2061.7172150221
Atomization enthalpy at 298.15 K (kcal/mol): -2074.165111055
Atomization free energy at 298.15 K (kcal/mol): -1899.4402500771