Molecule SMILES: CC1(C)C2C3CN2C13
Rotational constants A, B, C (GHz): 4.32159, 1.9397, 1.62385
Dipole moment mu (Debye): 1.598
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 863.2318
Zero-point vibrational energy (Hartree): 0.165334
Internal energy at 0 K (Hartree): -327.832328
Internal energy at 298.15 K (Hartree): -327.82513
Enthalpy at 298.15 K (Hartree): -327.824185
Free energy at 298.15 K (Hartree): -327.863046
Heat capacity at 298.15 K (cal/mol K): 29.024
Atomization energy at 0 K (kcal/mol): -1768.3580125401
Atomization energy at 298.15 K (kcal/mol): -1780.7280974571
Atomization enthalpy at 298.15 K (kcal/mol): -1791.397005475
Atomization free energy at 298.15 K (kcal/mol): -1640.7684900971