Molecule SMILES: CCN1C2C3CC3C12C
Rotational constants A, B, C (GHz): 2.39465, 1.43172, 1.09704
Dipole moment mu (Debye): 0.7697
Isotropic polarizability alpha (Bohr^3): 87.31
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1234.8671
Zero-point vibrational energy (Hartree): 0.192777
Internal energy at 0 K (Hartree): -367.122983
Internal energy at 298.15 K (Hartree): -367.11386
Enthalpy at 298.15 K (Hartree): -367.112916
Free energy at 298.15 K (Hartree): -367.156577
Heat capacity at 298.15 K (cal/mol K): 35.664
Atomization energy at 0 K (kcal/mol): -2046.555970073
Atomization energy at 298.15 K (kcal/mol): -2060.384385906
Atomization enthalpy at 298.15 K (kcal/mol): -2072.832281939
Atomization free energy at 298.15 K (kcal/mol): -1898.273083337