Molecule SMILES: CC12CC3(O)C4C3N1C24
Rotational constants A, B, C (GHz): 3.64724, 1.59335, 1.33417
Dipole moment mu (Debye): 1.1574
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 981.9037
Zero-point vibrational energy (Hartree): 0.147996
Internal energy at 0 K (Hartree): -401.888314
Internal energy at 298.15 K (Hartree): -401.880996
Enthalpy at 298.15 K (Hartree): -401.880052
Free energy at 298.15 K (Hartree): -401.919393
Heat capacity at 298.15 K (cal/mol K): 30.274
Atomization energy at 0 K (kcal/mol): -1763.308447617
Atomization energy at 298.15 K (kcal/mol): -1774.71467871
Atomization enthalpy at 298.15 K (kcal/mol): -1784.790590723
Atomization free energy at 298.15 K (kcal/mol): -1639.933275618