Molecule SMILES: CC1C(C)C11CN2CC12
Rotational constants A, B, C (GHz): 2.85903, 1.26744, 1.11408
Dipole moment mu (Debye): 1.7477
Isotropic polarizability alpha (Bohr^3): 86.34
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1223.7548
Zero-point vibrational energy (Hartree): 0.193832
Internal energy at 0 K (Hartree): -367.154264
Internal energy at 298.15 K (Hartree): -367.145184
Enthalpy at 298.15 K (Hartree): -367.14424
Free energy at 298.15 K (Hartree): -367.187718
Heat capacity at 298.15 K (cal/mol K): 34.981
Atomization energy at 0 K (kcal/mol): -2066.1850791021
Atomization energy at 298.15 K (kcal/mol): -2080.0404778221
Atomization enthalpy at 298.15 K (kcal/mol): -2092.488373855
Atomization free energy at 298.15 K (kcal/mol): -1917.8143411061