Molecule SMILES: O=CC12CC1C1CCN21
Rotational constants A, B, C (GHz): 4.08686, 1.26791, 1.16529
Dipole moment mu (Debye): 3.3847
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1085.8631
Zero-point vibrational energy (Hartree): 0.148169
Internal energy at 0 K (Hartree): -401.888977
Internal energy at 298.15 K (Hartree): -401.881531
Enthalpy at 298.15 K (Hartree): -401.880587
Free energy at 298.15 K (Hartree): -401.920817
Heat capacity at 298.15 K (cal/mol K): 29.281
Atomization energy at 0 K (kcal/mol): -1763.7244860841
Atomization energy at 298.15 K (kcal/mol): -1775.050396025
Atomization enthalpy at 298.15 K (kcal/mol): -1785.126308038
Atomization free energy at 298.15 K (kcal/mol): -1640.826848434