Molecule SMILES: OCC12C3CC1CCN23
Rotational constants A, B, C (GHz): 2.68664, 1.55558, 1.3885
Dipole moment mu (Debye): 1.5272
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1037.8591
Zero-point vibrational energy (Hartree): 0.173326
Internal energy at 0 K (Hartree): -403.112311
Internal energy at 298.15 K (Hartree): -403.104547
Enthalpy at 298.15 K (Hartree): -403.103603
Free energy at 298.15 K (Hartree): -403.14477
Heat capacity at 298.15 K (cal/mol K): 30.759
Atomization energy at 0 K (kcal/mol): -1903.525961176
Atomization energy at 298.15 K (kcal/mol): -1916.4294287431
Atomization enthalpy at 298.15 K (kcal/mol): -1927.691332766
Atomization free energy at 298.15 K (kcal/mol): -1767.6457898251