Molecule SMILES: O=C1NC2CN3CC3C12
Rotational constants A, B, C (GHz): 3.18091, 1.63545, 1.34029
Dipole moment mu (Debye): 2.9146
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 960.899
Zero-point vibrational energy (Hartree): 0.138778
Internal energy at 0 K (Hartree): -418.003908
Internal energy at 298.15 K (Hartree): -417.996961
Enthalpy at 298.15 K (Hartree): -417.996017
Free energy at 298.15 K (Hartree): -418.035313
Heat capacity at 298.15 K (cal/mol K): 27.661
Atomization energy at 0 K (kcal/mol): -1687.2405516191
Atomization energy at 298.15 K (kcal/mol): -1697.990408298
Atomization enthalpy at 298.15 K (kcal/mol): -1707.473324306
Atomization free energy at 298.15 K (kcal/mol): -1570.447321521