Molecule SMILES: CCC1C2N3CC1C23C
Rotational constants A, B, C (GHz): 3.6699, 1.1077, 1.07
Dipole moment mu (Debye): 1.7471
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1279.2213
Zero-point vibrational energy (Hartree): 0.194526
Internal energy at 0 K (Hartree): -367.157854
Internal energy at 298.15 K (Hartree): -367.149081
Enthalpy at 298.15 K (Hartree): -367.148137
Free energy at 298.15 K (Hartree): -367.19125
Heat capacity at 298.15 K (cal/mol K): 33.992
Atomization energy at 0 K (kcal/mol): -2068.437836412
Atomization energy at 298.15 K (kcal/mol): -2082.4858803951
Atomization enthalpy at 298.15 K (kcal/mol): -2094.933776428
Atomization free energy at 298.15 K (kcal/mol): -1920.0307028941