Molecule SMILES: CCC1C2CC3C2N13
Rotational constants A, B, C (GHz): 4.45313, 1.63114, 1.52425
Dipole moment mu (Debye): 1.5983
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0937
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 925.2235
Zero-point vibrational energy (Hartree): 0.166828
Internal energy at 0 K (Hartree): -327.862112
Internal energy at 298.15 K (Hartree): -327.854993
Enthalpy at 298.15 K (Hartree): -327.854049
Free energy at 298.15 K (Hartree): -327.893518
Heat capacity at 298.15 K (cal/mol K): 27.919
Atomization energy at 0 K (kcal/mol): -1787.0477405961
Atomization energy at 298.15 K (kcal/mol): -1799.467398724
Atomization enthalpy at 298.15 K (kcal/mol): -1810.136934251
Atomization free energy at 298.15 K (kcal/mol): -1659.889944345