Molecule SMILES: OCC12CCC3C1CN23
Rotational constants A, B, C (GHz): 2.71948, 1.72419, 1.31509
Dipole moment mu (Debye): 2.4323
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1023.4575
Zero-point vibrational energy (Hartree): 0.173673
Internal energy at 0 K (Hartree): -403.083598
Internal energy at 298.15 K (Hartree): -403.076172
Enthalpy at 298.15 K (Hartree): -403.075228
Free energy at 298.15 K (Hartree): -403.11537
Heat capacity at 298.15 K (cal/mol K): 30.267
Atomization energy at 0 K (kcal/mol): -1885.5082952591
Atomization energy at 298.15 K (kcal/mol): -1898.6238608681
Atomization enthalpy at 298.15 K (kcal/mol): -1909.885764891
Atomization free energy at 298.15 K (kcal/mol): -1749.1970252251