Molecule SMILES: CCC1(C)NC11COC1
Rotational constants A, B, C (GHz): 3.18805, 1.07491, 0.94759
Dipole moment mu (Debye): 2.1307
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1348.6297
Zero-point vibrational energy (Hartree): 0.192783
Internal energy at 0 K (Hartree): -404.3077
Internal energy at 298.15 K (Hartree): -404.297904
Enthalpy at 298.15 K (Hartree): -404.29696
Free energy at 298.15 K (Hartree): -404.342464
Heat capacity at 298.15 K (cal/mol K): 36.266
Atomization energy at 0 K (kcal/mol): -2025.7916972631
Atomization energy at 298.15 K (kcal/mol): -2039.1971720301
Atomization enthalpy at 298.15 K (kcal/mol): -2051.645068063
Atomization free energy at 298.15 K (kcal/mol): -1877.986972385