Molecule SMILES: CC1(C)C2CC3CN3C12
Rotational constants A, B, C (GHz): 2.99274, 1.39311, 1.32768
Dipole moment mu (Debye): 1.5561
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1109.9097
Zero-point vibrational energy (Hartree): 0.195553
Internal energy at 0 K (Hartree): -367.170959
Internal energy at 298.15 K (Hartree): -367.16271
Enthalpy at 298.15 K (Hartree): -367.161766
Free energy at 298.15 K (Hartree): -367.203014
Heat capacity at 298.15 K (cal/mol K): 33.762
Atomization energy at 0 K (kcal/mol): -2076.661341857
Atomization energy at 298.15 K (kcal/mol): -2091.0382005561
Atomization enthalpy at 298.15 K (kcal/mol): -2103.486096589
Atomization free energy at 298.15 K (kcal/mol): -1927.4127187701