Molecule SMILES: C1CC2(O1)C1C3NC3C21
Rotational constants A, B, C (GHz): 4.09086, 1.38382, 1.23083
Dipole moment mu (Debye): 2.0348
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1039.2479
Zero-point vibrational energy (Hartree): 0.148129
Internal energy at 0 K (Hartree): -401.828314
Internal energy at 298.15 K (Hartree): -401.821151
Enthalpy at 298.15 K (Hartree): -401.820207
Free energy at 298.15 K (Hartree): -401.859872
Heat capacity at 298.15 K (cal/mol K): 28.977
Atomization energy at 0 K (kcal/mol): -1725.657907617
Atomization energy at 298.15 K (kcal/mol): -1737.161402605
Atomization enthalpy at 298.15 K (kcal/mol): -1747.237314618
Atomization free energy at 298.15 K (kcal/mol): -1602.583312429