Molecule SMILES: CC(C)C12CC3C1N3C2
Rotational constants A, B, C (GHz): 3.14825, 1.32254, 1.19929
Dipole moment mu (Debye): 1.9635
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1157.2488
Zero-point vibrational energy (Hartree): 0.194478
Internal energy at 0 K (Hartree): -367.152816
Internal energy at 298.15 K (Hartree): -367.144289
Enthalpy at 298.15 K (Hartree): -367.143345
Free energy at 298.15 K (Hartree): -367.185732
Heat capacity at 298.15 K (cal/mol K): 33.87
Atomization energy at 0 K (kcal/mol): -2065.27644607
Atomization energy at 298.15 K (kcal/mol): -2079.4788572671
Atomization enthalpy at 298.15 K (kcal/mol): -2091.9267533
Atomization free energy at 298.15 K (kcal/mol): -1916.568108232