Molecule SMILES: OCC12CC3C(C=C1)N23
Rotational constants A, B, C (GHz): 3.39471, 1.50991, 1.30483
Dipole moment mu (Debye): 0.6985
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1006.717
Zero-point vibrational energy (Hartree): 0.148857
Internal energy at 0 K (Hartree): -401.899759
Internal energy at 298.15 K (Hartree): -401.8923
Enthalpy at 298.15 K (Hartree): -401.891355
Free energy at 298.15 K (Hartree): -401.931578
Heat capacity at 298.15 K (cal/mol K): 29.744
Atomization energy at 0 K (kcal/mol): -1770.4902881221
Atomization energy at 298.15 K (kcal/mol): -1781.808040446
Atomization enthalpy at 298.15 K (kcal/mol): -1791.88332495
Atomization free energy at 298.15 K (kcal/mol): -1647.579472783