Molecule SMILES: CCC1(C)C2C3CN3C12
Rotational constants A, B, C (GHz): 2.44654, 1.59234, 1.19032
Dipole moment mu (Debye): 1.6685
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1144.0274
Zero-point vibrational energy (Hartree): 0.193877
Internal energy at 0 K (Hartree): -367.115169
Internal energy at 298.15 K (Hartree): -367.106414
Enthalpy at 298.15 K (Hartree): -367.10547
Free energy at 298.15 K (Hartree): -367.148068
Heat capacity at 298.15 K (cal/mol K): 34.955
Atomization energy at 0 K (kcal/mol): -2041.652614747
Atomization energy at 298.15 K (kcal/mol): -2055.7119538921
Atomization enthalpy at 298.15 K (kcal/mol): -2068.159849925
Atomization free energy at 298.15 K (kcal/mol): -1892.9336092561