Molecule SMILES: OC1C2C3CC1CCN23
Rotational constants A, B, C (GHz): 2.69726, 1.77221, 1.57425
Dipole moment mu (Debye): 2.3704
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 952.9723
Zero-point vibrational energy (Hartree): 0.174835
Internal energy at 0 K (Hartree): -403.143512
Internal energy at 298.15 K (Hartree): -403.136322
Enthalpy at 298.15 K (Hartree): -403.135378
Free energy at 298.15 K (Hartree): -403.174793
Heat capacity at 298.15 K (cal/mol K): 29.634
Atomization energy at 0 K (kcal/mol): -1923.1048694851
Atomization energy at 298.15 K (kcal/mol): -1936.3685272181
Atomization enthalpy at 298.15 K (kcal/mol): -1947.630431241
Atomization free energy at 298.15 K (kcal/mol): -1786.4854925321