Molecule SMILES: CCC12CC(O)C1N2
Rotational constants A, B, C (GHz): 4.9905, 1.28948, 1.20691
Dipole moment mu (Debye): 2.6167
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1068.7951
Zero-point vibrational energy (Hartree): 0.165474
Internal energy at 0 K (Hartree): -365.024652
Internal energy at 298.15 K (Hartree): -365.016383
Enthalpy at 298.15 K (Hartree): -365.015439
Free energy at 298.15 K (Hartree): -365.057311
Heat capacity at 298.15 K (cal/mol K): 31.138
Atomization energy at 0 K (kcal/mol): -1752.3672006931
Atomization energy at 298.15 K (kcal/mol): -1764.0645959621
Atomization enthalpy at 298.15 K (kcal/mol): -1774.734131489
Atomization free energy at 298.15 K (kcal/mol): -1625.7396495471