Molecule SMILES: CC12C3C4CC1(O)C4N23
Rotational constants A, B, C (GHz): 2.387, 2.24036, 1.59163
Dipole moment mu (Debye): 2.5332
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 905.6816
Zero-point vibrational energy (Hartree): 0.147826
Internal energy at 0 K (Hartree): -401.868238
Internal energy at 298.15 K (Hartree): -401.860866
Enthalpy at 298.15 K (Hartree): -401.859922
Free energy at 298.15 K (Hartree): -401.899463
Heat capacity at 298.15 K (cal/mol K): 30.054
Atomization energy at 0 K (kcal/mol): -1750.7105769331
Atomization energy at 298.15 K (kcal/mol): -1762.0829225401
Atomization enthalpy at 298.15 K (kcal/mol): -1772.158834553
Atomization free energy at 298.15 K (kcal/mol): -1627.4270212481