Molecule SMILES: CN1C2CC3C(O)C2C13
Rotational constants A, B, C (GHz): 3.33126, 1.48245, 1.25723
Dipole moment mu (Debye): 1.0137
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1059.2126
Zero-point vibrational energy (Hartree): 0.172766
Internal energy at 0 K (Hartree): -403.084292
Internal energy at 298.15 K (Hartree): -403.076851
Enthalpy at 298.15 K (Hartree): -403.075907
Free energy at 298.15 K (Hartree): -403.115643
Heat capacity at 298.15 K (cal/mol K): 30.834
Atomization energy at 0 K (kcal/mol): -1885.943786505
Atomization energy at 298.15 K (kcal/mol): -1899.049939479
Atomization enthalpy at 298.15 K (kcal/mol): -1910.311843502
Atomization free energy at 298.15 K (kcal/mol): -1749.368335182