Molecule SMILES: O=CC12CN3CC1CC23
Rotational constants A, B, C (GHz): 3.22332, 1.63234, 1.39564
Dipole moment mu (Debye): 1.1758
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 960.4569
Zero-point vibrational energy (Hartree): 0.149718
Internal energy at 0 K (Hartree): -401.895443
Internal energy at 298.15 K (Hartree): -401.888531
Enthalpy at 298.15 K (Hartree): -401.887587
Free energy at 298.15 K (Hartree): -401.926903
Heat capacity at 298.15 K (cal/mol K): 27.723
Atomization energy at 0 K (kcal/mol): -1767.781959278
Atomization energy at 298.15 K (kcal/mol): -1779.4429590251
Atomization enthalpy at 298.15 K (kcal/mol): -1789.518871038
Atomization free energy at 298.15 K (kcal/mol): -1644.645868208