Molecule SMILES: CC12C3C(CN13)C2(C)C
Rotational constants A, B, C (GHz): 2.17684, 1.88934, 1.50212
Dipole moment mu (Debye): 1.6562
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1039.8043
Zero-point vibrational energy (Hartree): 0.193466
Internal energy at 0 K (Hartree): -367.158875
Internal energy at 298.15 K (Hartree): -367.150061
Enthalpy at 298.15 K (Hartree): -367.149117
Free energy at 298.15 K (Hartree): -367.191367
Heat capacity at 298.15 K (cal/mol K): 35.235
Atomization energy at 0 K (kcal/mol): -2069.0785231011
Atomization energy at 298.15 K (kcal/mol): -2083.1008392151
Atomization enthalpy at 298.15 K (kcal/mol): -2095.548735248
Atomization free energy at 298.15 K (kcal/mol): -1920.1041214471