Molecule SMILES: O=C1CC2CC3CN3C12
Rotational constants A, B, C (GHz): 2.98167, 1.68537, 1.33195
Dipole moment mu (Debye): 3.566
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 980.4873
Zero-point vibrational energy (Hartree): 0.149174
Internal energy at 0 K (Hartree): -401.929921
Internal energy at 298.15 K (Hartree): -401.922807
Enthalpy at 298.15 K (Hartree): -401.921862
Free energy at 298.15 K (Hartree): -401.961571
Heat capacity at 298.15 K (cal/mol K): 28.529
Atomization energy at 0 K (kcal/mol): -1789.41721458
Atomization energy at 298.15 K (kcal/mol): -1800.9514575091
Atomization enthalpy at 298.15 K (kcal/mol): -1811.026742013
Atomization free energy at 298.15 K (kcal/mol): -1666.40035022