Molecule SMILES: C1C2CCCOCCN12
Rotational constants A, B, C (GHz): 2.32585, 1.67965, 1.16584
Dipole moment mu (Debye): 1.0019
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1127.8139
Zero-point vibrational energy (Hartree): 0.196911
Internal energy at 0 K (Hartree): -404.306495
Internal energy at 298.15 K (Hartree): -404.298366
Enthalpy at 298.15 K (Hartree): -404.297421
Free energy at 298.15 K (Hartree): -404.338909
Heat capacity at 298.15 K (cal/mol K): 32.592
Atomization energy at 0 K (kcal/mol): -2025.0355489181
Atomization energy at 298.15 K (kcal/mol): -2039.4870811881
Atomization enthalpy at 298.15 K (kcal/mol): -2051.934349712
Atomization free energy at 298.15 K (kcal/mol): -1875.7561778901