Molecule SMILES: CC1(C)C2C3CN2C13C
Rotational constants A, B, C (GHz): 2.54675, 1.5989, 1.46829
Dipole moment mu (Debye): 1.5869
Isotropic polarizability alpha (Bohr^3): 86.41
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1066.5058
Zero-point vibrational energy (Hartree): 0.192866
Internal energy at 0 K (Hartree): -367.130801
Internal energy at 298.15 K (Hartree): -367.121942
Enthalpy at 298.15 K (Hartree): -367.120998
Free energy at 298.15 K (Hartree): -367.163323
Heat capacity at 298.15 K (cal/mol K): 35.318
Atomization energy at 0 K (kcal/mol): -2051.4618354351
Atomization energy at 298.15 K (kcal/mol): -2065.4559136441
Atomization enthalpy at 298.15 K (kcal/mol): -2077.903809677
Atomization free energy at 298.15 K (kcal/mol): -1902.5062590511