Molecule SMILES: OCC1C2CC3C(C2)N13
Rotational constants A, B, C (GHz): 3.30237, 1.38366, 1.32301
Dipole moment mu (Debye): 2.9809
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1053.0613
Zero-point vibrational energy (Hartree): 0.174863
Internal energy at 0 K (Hartree): -403.142175
Internal energy at 298.15 K (Hartree): -403.135063
Enthalpy at 298.15 K (Hartree): -403.134119
Free energy at 298.15 K (Hartree): -403.173641
Heat capacity at 298.15 K (cal/mol K): 29.382
Atomization energy at 0 K (kcal/mol): -1922.2658899521
Atomization energy at 298.15 K (kcal/mol): -1935.5784933871
Atomization enthalpy at 298.15 K (kcal/mol): -1946.84039741
Atomization free energy at 298.15 K (kcal/mol): -1785.7626021641