Molecule SMILES: CC12CC(O)CC1N2
Rotational constants A, B, C (GHz): 3.68102, 1.75502, 1.59455
Dipole moment mu (Debye): 2.6454
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 898.8208
Zero-point vibrational energy (Hartree): 0.167082
Internal energy at 0 K (Hartree): -365.058859
Internal energy at 298.15 K (Hartree): -365.051309
Enthalpy at 298.15 K (Hartree): -365.050364
Free energy at 298.15 K (Hartree): -365.090058
Heat capacity at 298.15 K (cal/mol K): 30.065
Atomization energy at 0 K (kcal/mol): -1773.832401056
Atomization energy at 298.15 K (kcal/mol): -1785.9809752961
Atomization enthalpy at 298.15 K (kcal/mol): -1796.649883314
Atomization free energy at 298.15 K (kcal/mol): -1646.28868677