Molecule SMILES: CCC12CC3C1N3CC2
Rotational constants A, B, C (GHz): 3.22129, 1.39492, 1.22538
Dipole moment mu (Debye): 1.5492
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1128.1366
Zero-point vibrational energy (Hartree): 0.196296
Internal energy at 0 K (Hartree): -367.186293
Internal energy at 298.15 K (Hartree): -367.17833
Enthalpy at 298.15 K (Hartree): -367.177386
Free energy at 298.15 K (Hartree): -367.218466
Heat capacity at 298.15 K (cal/mol K): 32.312
Atomization energy at 0 K (kcal/mol): -2086.283564863
Atomization energy at 298.15 K (kcal/mol): -2100.8398911361
Atomization enthalpy at 298.15 K (kcal/mol): -2113.287787169
Atomization free energy at 298.15 K (kcal/mol): -1937.1089878381