Molecule SMILES: CC12C3N1CC2C31CC1
Rotational constants A, B, C (GHz): 3.19785, 1.49689, 1.28528
Dipole moment mu (Debye): 1.7127
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1071.8503
Zero-point vibrational energy (Hartree): 0.171484
Internal energy at 0 K (Hartree): -365.933794
Internal energy at 298.15 K (Hartree): -365.926024
Enthalpy at 298.15 K (Hartree): -365.92508
Free energy at 298.15 K (Hartree): -365.965599
Heat capacity at 298.15 K (cal/mol K): 31.448
Atomization energy at 0 K (kcal/mol): -1928.180789786
Atomization energy at 298.15 K (kcal/mol): -1941.081119808
Atomization enthalpy at 298.15 K (kcal/mol): -1952.343023831
Atomization free energy at 298.15 K (kcal/mol): -1792.146251221