Molecule SMILES: O=CCC12CCC1N2
Rotational constants A, B, C (GHz): 5.07348, 1.24496, 1.13546
Dipole moment mu (Debye): 2.9027
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1061.0675
Zero-point vibrational energy (Hartree): 0.141956
Internal energy at 0 K (Hartree): -363.830246
Internal energy at 298.15 K (Hartree): -363.822588
Enthalpy at 298.15 K (Hartree): -363.821644
Free energy at 298.15 K (Hartree): -363.863171
Heat capacity at 298.15 K (cal/mol K): 27.925
Atomization energy at 0 K (kcal/mol): -1630.718305953
Atomization energy at 298.15 K (kcal/mol): -1641.022003733
Atomization enthalpy at 298.15 K (kcal/mol): -1650.50554725
Atomization free energy at 298.15 K (kcal/mol): -1517.628633973