Molecule SMILES: C1CC11C2C3C4C3N2C14
Rotational constants A, B, C (GHz): 4.30398, 1.54602, 1.50754
Dipole moment mu (Debye): 1.7571
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 933.0595
Zero-point vibrational energy (Hartree): 0.149693
Internal energy at 0 K (Hartree): -364.697622
Internal energy at 298.15 K (Hartree): -364.691312
Enthalpy at 298.15 K (Hartree): -364.690368
Free energy at 298.15 K (Hartree): -364.728028
Heat capacity at 298.15 K (cal/mol K): 26.882
Atomization energy at 0 K (kcal/mol): -1780.3233541521
Atomization energy at 298.15 K (kcal/mol): -1792.3627418261
Atomization enthalpy at 298.15 K (kcal/mol): -1802.438653839
Atomization free energy at 298.15 K (kcal/mol): -1656.7818922681