Molecule SMILES: CN1C2CC3CC3(O)C12
Rotational constants A, B, C (GHz): 2.49685, 1.80988, 1.40887
Dipole moment mu (Debye): 1.3918
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1002.5794
Zero-point vibrational energy (Hartree): 0.171541
Internal energy at 0 K (Hartree): -403.109353
Internal energy at 298.15 K (Hartree): -403.101126
Enthalpy at 298.15 K (Hartree): -403.100182
Free energy at 298.15 K (Hartree): -403.14158
Heat capacity at 298.15 K (cal/mol K): 32.736
Atomization energy at 0 K (kcal/mol): -1901.669789554
Atomization energy at 298.15 K (kcal/mol): -1914.2827204541
Atomization enthalpy at 298.15 K (kcal/mol): -1925.544624477
Atomization free energy at 298.15 K (kcal/mol): -1765.644036115