Molecule SMILES: CC1C2CN3CC2(O)C13
Rotational constants A, B, C (GHz): 2.7222, 1.73433, 1.37947
Dipole moment mu (Debye): 1.0057
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1012.4057
Zero-point vibrational energy (Hartree): 0.17272
Internal energy at 0 K (Hartree): -403.088966
Internal energy at 298.15 K (Hartree): -403.08141
Enthalpy at 298.15 K (Hartree): -403.080465
Free energy at 298.15 K (Hartree): -403.120452
Heat capacity at 298.15 K (cal/mol K): 31.244
Atomization energy at 0 K (kcal/mol): -1888.8767635711
Atomization energy at 298.15 K (kcal/mol): -1901.9107530101
Atomization enthalpy at 298.15 K (kcal/mol): -1913.172029524
Atomization free energy at 298.15 K (kcal/mol): -1752.386025963