Molecule SMILES: CN1C2C3CC2C13
Rotational constants A, B, C (GHz): 7.19371, 2.38324, 2.29841
Dipole moment mu (Debye): 1.0862
Isotropic polarizability alpha (Bohr^3): 64.88
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 644.9051
Zero-point vibrational energy (Hartree): 0.137621
Internal energy at 0 K (Hartree): -288.535621
Internal energy at 298.15 K (Hartree): -288.529915
Enthalpy at 298.15 K (Hartree): -288.528971
Free energy at 298.15 K (Hartree): -288.564652
Heat capacity at 298.15 K (cal/mol K): 22.966
Atomization energy at 0 K (kcal/mol): -1486.362370539
Atomization energy at 298.15 K (kcal/mol): -1497.002413143
Atomization enthalpy at 298.15 K (kcal/mol): -1505.893588164
Atomization free energy at 298.15 K (kcal/mol): -1380.21232059