Molecule SMILES: CC12CN3CC(CO1)C23
Rotational constants A, B, C (GHz): 2.67125, 1.98645, 1.47564
Dipole moment mu (Debye): 1.1681
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 960.4823
Zero-point vibrational energy (Hartree): 0.172817
Internal energy at 0 K (Hartree): -403.112512
Internal energy at 298.15 K (Hartree): -403.105159
Enthalpy at 298.15 K (Hartree): -403.104214
Free energy at 298.15 K (Hartree): -403.143987
Heat capacity at 298.15 K (cal/mol K): 29.972
Atomization energy at 0 K (kcal/mol): -1903.652090485
Atomization energy at 298.15 K (kcal/mol): -1916.8134642511
Atomization enthalpy at 298.15 K (kcal/mol): -1928.074740765
Atomization free energy at 298.15 K (kcal/mol): -1767.154450278