Molecule SMILES: OC12CN3CC1CC23
Rotational constants A, B, C (GHz): 3.34912, 2.6056, 2.07578
Dipole moment mu (Debye): 2.1838
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 723.6644
Zero-point vibrational energy (Hartree): 0.144712
Internal energy at 0 K (Hartree): -363.798188
Internal energy at 298.15 K (Hartree): -363.792114
Enthalpy at 298.15 K (Hartree): -363.79117
Free energy at 298.15 K (Hartree): -363.827849
Heat capacity at 298.15 K (cal/mol K): 25.593
Atomization energy at 0 K (kcal/mol): -1610.601622431
Atomization energy at 298.15 K (kcal/mol): -1621.8992944671
Atomization enthalpy at 298.15 K (kcal/mol): -1631.382837984
Atomization free energy at 298.15 K (kcal/mol): -1495.4637610751