Molecule SMILES: CC1(C)C2CC3C2N13
Rotational constants A, B, C (GHz): 3.58641, 2.21375, 1.90575
Dipole moment mu (Debye): 1.571
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 805.1409
Zero-point vibrational energy (Hartree): 0.165864
Internal energy at 0 K (Hartree): -327.866526
Internal energy at 298.15 K (Hartree): -327.85937
Enthalpy at 298.15 K (Hartree): -327.858426
Free energy at 298.15 K (Hartree): -327.897183
Heat capacity at 298.15 K (cal/mol K): 29.091
Atomization energy at 0 K (kcal/mol): -1789.8175653221
Atomization energy at 298.15 K (kcal/mol): -1802.2140056171
Atomization enthalpy at 298.15 K (kcal/mol): -1812.883541144
Atomization free energy at 298.15 K (kcal/mol): -1662.18976483