Molecule SMILES: CCC1COC2CN1C2
Rotational constants A, B, C (GHz): 3.13851, 1.29767, 1.10638
Dipole moment mu (Debye): 0.3147
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1198.1658
Zero-point vibrational energy (Hartree): 0.196323
Internal energy at 0 K (Hartree): -404.31167
Internal energy at 298.15 K (Hartree): -404.303482
Enthalpy at 298.15 K (Hartree): -404.302538
Free energy at 298.15 K (Hartree): -404.344259
Heat capacity at 298.15 K (cal/mol K): 32.653
Atomization energy at 0 K (kcal/mol): -2028.2829079931
Atomization energy at 298.15 K (kcal/mol): -2042.697417232
Atomization enthalpy at 298.15 K (kcal/mol): -2055.145313265
Atomization free energy at 298.15 K (kcal/mol): -1879.1133510401