Molecule SMILES: O=C1C2CCC11CCN21
Rotational constants A, B, C (GHz): 2.50742, 1.98531, 1.63196
Dipole moment mu (Debye): 1.9079
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 914.2954
Zero-point vibrational energy (Hartree): 0.14985
Internal energy at 0 K (Hartree): -401.901734
Internal energy at 298.15 K (Hartree): -401.894816
Enthalpy at 298.15 K (Hartree): -401.893872
Free energy at 298.15 K (Hartree): -401.932732
Heat capacity at 298.15 K (cal/mol K): 28.306
Atomization energy at 0 K (kcal/mol): -1771.729618397
Atomization energy at 298.15 K (kcal/mol): -1783.38685309
Atomization enthalpy at 298.15 K (kcal/mol): -1793.462765103
Atomization free energy at 298.15 K (kcal/mol): -1648.3036181691