Molecule SMILES: O=C1CCC2CC3C2N13
Rotational constants A, B, C (GHz): 2.55282, 2.05877, 1.54729
Dipole moment mu (Debye): 3.9243
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 910.9619
Zero-point vibrational energy (Hartree): 0.150786
Internal energy at 0 K (Hartree): -401.94598
Internal energy at 298.15 K (Hartree): -401.939232
Enthalpy at 298.15 K (Hartree): -401.938287
Free energy at 298.15 K (Hartree): -401.976971
Heat capacity at 298.15 K (cal/mol K): 27.561
Atomization energy at 0 K (kcal/mol): -1799.4943816111
Atomization energy at 298.15 K (kcal/mol): -1811.2582928341
Atomization enthalpy at 298.15 K (kcal/mol): -1821.333577338
Atomization free energy at 298.15 K (kcal/mol): -1676.06398882