Molecule SMILES: OC12C3C1N1CC3CC21
Rotational constants A, B, C (GHz): 3.3178, 1.85236, 1.70249
Dipole moment mu (Debye): 0.1794
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 863.7765
Zero-point vibrational energy (Hartree): 0.151107
Internal energy at 0 K (Hartree): -401.904897
Internal energy at 298.15 K (Hartree): -401.898743
Enthalpy at 298.15 K (Hartree): -401.897799
Free energy at 298.15 K (Hartree): -401.934921
Heat capacity at 298.15 K (cal/mol K): 27.024
Atomization energy at 0 K (kcal/mol): -1773.714429364
Atomization energy at 298.15 K (kcal/mol): -1785.8510809331
Atomization enthalpy at 298.15 K (kcal/mol): -1795.926992946
Atomization free energy at 298.15 K (kcal/mol): -1649.67723537