Molecule SMILES: O1CC11C2C3N4C3C1C24
Rotational constants A, B, C (GHz): 4.4533, 1.54332, 1.52092
Dipole moment mu (Debye): 1.7509
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 891.2833
Zero-point vibrational energy (Hartree): 0.126034
Internal energy at 0 K (Hartree): -400.629996
Internal energy at 298.15 K (Hartree): -400.623999
Enthalpy at 298.15 K (Hartree): -400.623055
Free energy at 298.15 K (Hartree): -400.660229
Heat capacity at 298.15 K (cal/mol K): 25.021
Atomization energy at 0 K (kcal/mol): -1601.5541976691
Atomization energy at 298.15 K (kcal/mol): -1612.012262663
Atomization enthalpy at 298.15 K (kcal/mol): -1620.902182666
Atomization free energy at 298.15 K (kcal/mol): -1491.019114828