Molecule SMILES: CC12CCN3C(C13)C2O
Rotational constants A, B, C (GHz): 2.14368, 1.91, 1.64629
Dipole moment mu (Debye): 1.0009
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 972.2783
Zero-point vibrational energy (Hartree): 0.172155
Internal energy at 0 K (Hartree): -403.116462
Internal energy at 298.15 K (Hartree): -403.108499
Enthalpy at 298.15 K (Hartree): -403.107555
Free energy at 298.15 K (Hartree): -403.148291
Heat capacity at 298.15 K (cal/mol K): 32.048
Atomization energy at 0 K (kcal/mol): -1906.1307510351
Atomization energy at 298.15 K (kcal/mol): -1918.9093443111
Atomization enthalpy at 298.15 K (kcal/mol): -1930.171248334
Atomization free energy at 298.15 K (kcal/mol): -1769.855249014