Molecule SMILES: O=CCC1C2CN1C2
Rotational constants A, B, C (GHz): 5.8888, 1.15413, 1.13598
Dipole moment mu (Debye): 3.5207
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1075.2819
Zero-point vibrational energy (Hartree): 0.142529
Internal energy at 0 K (Hartree): -363.782547
Internal energy at 298.15 K (Hartree): -363.775306
Enthalpy at 298.15 K (Hartree): -363.774362
Free energy at 298.15 K (Hartree): -363.815235
Heat capacity at 298.15 K (cal/mol K): 26.634
Atomization energy at 0 K (kcal/mol): -1600.7867541621
Atomization energy at 298.15 K (kcal/mol): -1611.352123195
Atomization enthalpy at 298.15 K (kcal/mol): -1620.835666712
Atomization free energy at 298.15 K (kcal/mol): -1487.548362549