Molecule SMILES: CCC1C2N3CC3C12C
Rotational constants A, B, C (GHz): 2.38765, 1.37916, 1.06033
Dipole moment mu (Debye): 1.728
Isotropic polarizability alpha (Bohr^3): 86.38
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1258.9518
Zero-point vibrational energy (Hartree): 0.193637
Internal energy at 0 K (Hartree): -367.122912
Internal energy at 298.15 K (Hartree): -367.113855
Enthalpy at 298.15 K (Hartree): -367.112911
Free energy at 298.15 K (Hartree): -367.156563
Heat capacity at 298.15 K (cal/mol K): 35.158
Atomization energy at 0 K (kcal/mol): -2046.511416934
Atomization energy at 298.15 K (kcal/mol): -2060.3812483611
Atomization enthalpy at 298.15 K (kcal/mol): -2072.829144394
Atomization free energy at 298.15 K (kcal/mol): -1898.2642982111