Molecule SMILES: O=C1CC2(C1)C1CN2C1
Rotational constants A, B, C (GHz): 4.56618, 1.17767, 1.06388
Dipole moment mu (Debye): 3.0655
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1134.6034
Zero-point vibrational energy (Hartree): 0.147615
Internal energy at 0 K (Hartree): -401.872289
Internal energy at 298.15 K (Hartree): -401.864983
Enthalpy at 298.15 K (Hartree): -401.864038
Free energy at 298.15 K (Hartree): -401.904341
Heat capacity at 298.15 K (cal/mol K): 29.293
Atomization energy at 0 K (kcal/mol): -1753.2526158921
Atomization energy at 298.15 K (kcal/mol): -1764.6663770931
Atomization enthalpy at 298.15 K (kcal/mol): -1774.741661597
Atomization free energy at 298.15 K (kcal/mol): -1630.48801015