Molecule SMILES: CN1C2CC11CC(=O)C21
Rotational constants A, B, C (GHz): 2.83248, 1.67429, 1.42586
Dipole moment mu (Debye): 1.9718
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 972.3432
Zero-point vibrational energy (Hartree): 0.146191
Internal energy at 0 K (Hartree): -401.816807
Internal energy at 298.15 K (Hartree): -401.809214
Enthalpy at 298.15 K (Hartree): -401.80827
Free energy at 298.15 K (Hartree): -401.848411
Heat capacity at 298.15 K (cal/mol K): 30.639
Atomization energy at 0 K (kcal/mol): -1718.437161554
Atomization energy at 298.15 K (kcal/mol): -1729.6708276721
Atomization enthalpy at 298.15 K (kcal/mol): -1739.746739685
Atomization free energy at 298.15 K (kcal/mol): -1595.39143178