Molecule SMILES: O=CCC1C2C3CC2N13
Rotational constants A, B, C (GHz): 5.8485, 0.89055, 0.87751
Dipole moment mu (Debye): 3.7604
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1336.393
Zero-point vibrational energy (Hartree): 0.14715
Internal energy at 0 K (Hartree): -401.852793
Internal energy at 298.15 K (Hartree): -401.845066
Enthalpy at 298.15 K (Hartree): -401.844122
Free energy at 298.15 K (Hartree): -401.886102
Heat capacity at 298.15 K (cal/mol K): 29.002
Atomization energy at 0 K (kcal/mol): -1741.0187004281
Atomization energy at 298.15 K (kcal/mol): -1752.16828034
Atomization enthalpy at 298.15 K (kcal/mol): -1762.244192353
Atomization free energy at 298.15 K (kcal/mol): -1619.042873499