Molecule SMILES: O=C1CC23CN4C2CC134
Rotational constants A, B, C (GHz): 3.23202, 1.70086, 1.56326
Dipole moment mu (Debye): 3.1558
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 894.2701
Zero-point vibrational energy (Hartree): 0.123855
Internal energy at 0 K (Hartree): -400.586524
Internal energy at 298.15 K (Hartree): -400.579793
Enthalpy at 298.15 K (Hartree): -400.578849
Free energy at 298.15 K (Hartree): -400.617542
Heat capacity at 298.15 K (cal/mol K): 27.26
Atomization energy at 0 K (kcal/mol): -1574.275126421
Atomization energy at 298.15 K (kcal/mol): -1584.272599809
Atomization enthalpy at 298.15 K (kcal/mol): -1593.162519812
Atomization free energy at 298.15 K (kcal/mol): -1464.232638145