Molecule SMILES: OCC1C2CC3C2N13
Rotational constants A, B, C (GHz): 4.50764, 1.67681, 1.56522
Dipole moment mu (Debye): 2.7494
Isotropic polarizability alpha (Bohr^3): 66.66
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 861.5042
Zero-point vibrational energy (Hartree): 0.143851
Internal energy at 0 K (Hartree): -363.783204
Internal energy at 298.15 K (Hartree): -363.776506
Enthalpy at 298.15 K (Hartree): -363.775562
Free energy at 298.15 K (Hartree): -363.81414
Heat capacity at 298.15 K (cal/mol K): 26.331
Atomization energy at 0 K (kcal/mol): -1601.1990275751
Atomization energy at 298.15 K (kcal/mol): -1612.1051339951
Atomization enthalpy at 298.15 K (kcal/mol): -1621.588677512
Atomization free energy at 298.15 K (kcal/mol): -1486.861240194