Molecule SMILES: O=C1NC23CC4C2CC134
Rotational constants A, B, C (GHz): 3.34945, 1.7429, 1.51579
Dipole moment mu (Debye): 3.4298
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 893.2872
Zero-point vibrational energy (Hartree): 0.125497
Internal energy at 0 K (Hartree): -400.628813
Internal energy at 298.15 K (Hartree): -400.622393
Enthalpy at 298.15 K (Hartree): -400.621449
Free energy at 298.15 K (Hartree): -400.659336
Heat capacity at 298.15 K (cal/mol K): 26.637
Atomization energy at 0 K (kcal/mol): -1600.811854522
Atomization energy at 298.15 K (kcal/mol): -1611.004483209
Atomization enthalpy at 298.15 K (kcal/mol): -1619.894403212
Atomization free energy at 298.15 K (kcal/mol): -1490.458749291