Molecule SMILES: CCC1C2C3CC2(C)N13
Rotational constants A, B, C (GHz): 3.37739, 1.18897, 1.05765
Dipole moment mu (Debye): 1.5408
Isotropic polarizability alpha (Bohr^3): 87.26
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1267.7521
Zero-point vibrational energy (Hartree): 0.193749
Internal energy at 0 K (Hartree): -367.129301
Internal energy at 298.15 K (Hartree): -367.12056
Enthalpy at 298.15 K (Hartree): -367.119615
Free energy at 298.15 K (Hartree): -367.162492
Heat capacity at 298.15 K (cal/mol K): 34.158
Atomization energy at 0 K (kcal/mol): -2050.5205719351
Atomization energy at 298.15 K (kcal/mol): -2064.5886962061
Atomization enthalpy at 298.15 K (kcal/mol): -2077.03596473
Atomization free energy at 298.15 K (kcal/mol): -1901.9847990721