Molecule SMILES: CC1(O)C2CN3CC3C12
Rotational constants A, B, C (GHz): 3.13158, 1.36773, 1.29888
Dipole moment mu (Debye): 1.8391
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1073.2623
Zero-point vibrational energy (Hartree): 0.171516
Internal energy at 0 K (Hartree): -403.098798
Internal energy at 298.15 K (Hartree): -403.090682
Enthalpy at 298.15 K (Hartree): -403.089737
Free energy at 298.15 K (Hartree): -403.130906
Heat capacity at 298.15 K (cal/mol K): 32.782
Atomization energy at 0 K (kcal/mol): -1895.046432059
Atomization energy at 298.15 K (kcal/mol): -1907.729016458
Atomization enthalpy at 298.15 K (kcal/mol): -1918.990292972
Atomization free energy at 298.15 K (kcal/mol): -1758.946005049