Molecule SMILES: CC12CC3(O)CN1C23
Rotational constants A, B, C (GHz): 4.3701, 1.84708, 1.61983
Dipole moment mu (Debye): 2.0764
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 842.1404
Zero-point vibrational energy (Hartree): 0.14149
Internal energy at 0 K (Hartree): -363.798328
Internal energy at 298.15 K (Hartree): -363.79095
Enthalpy at 298.15 K (Hartree): -363.790006
Free energy at 298.15 K (Hartree): -363.829475
Heat capacity at 298.15 K (cal/mol K): 28.721
Atomization energy at 0 K (kcal/mol): -1610.6894736911
Atomization energy at 298.15 K (kcal/mol): -1621.1688739911
Atomization enthalpy at 298.15 K (kcal/mol): -1630.652417508
Atomization free energy at 298.15 K (kcal/mol): -1496.484090709