Molecule SMILES: CC1(C)N2C3CC3C12C
Rotational constants A, B, C (GHz): 2.37262, 1.75094, 1.2867
Dipole moment mu (Debye): 1.361
Isotropic polarizability alpha (Bohr^3): 86.32
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1101.9921
Zero-point vibrational energy (Hartree): 0.19267
Internal energy at 0 K (Hartree): -367.125797
Internal energy at 298.15 K (Hartree): -367.116728
Enthalpy at 298.15 K (Hartree): -367.115784
Free energy at 298.15 K (Hartree): -367.15857
Heat capacity at 298.15 K (cal/mol K): 36.375
Atomization energy at 0 K (kcal/mol): -2048.321780399
Atomization energy at 298.15 K (kcal/mol): -2062.1840817181
Atomization enthalpy at 298.15 K (kcal/mol): -2074.631977751
Atomization free energy at 298.15 K (kcal/mol): -1899.523708774