Molecule SMILES: O=CC12CC3CC1N23
Rotational constants A, B, C (GHz): 5.27081, 1.70616, 1.53209
Dipole moment mu (Debye): 3.211
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 828.8011
Zero-point vibrational energy (Hartree): 0.119767
Internal energy at 0 K (Hartree): -362.612681
Internal energy at 298.15 K (Hartree): -362.60631
Enthalpy at 298.15 K (Hartree): -362.605366
Free energy at 298.15 K (Hartree): -362.643254
Heat capacity at 298.15 K (cal/mol K): 24.354
Atomization energy at 0 K (kcal/mol): -1494.5369302821
Atomization energy at 298.15 K (kcal/mol): -1503.871126657
Atomization enthalpy at 298.15 K (kcal/mol): -1512.168678164
Atomization free energy at 298.15 K (kcal/mol): -1393.342318906