Molecule SMILES: O=C1NCC2C3CC3C12
Rotational constants A, B, C (GHz): 2.79083, 1.7704, 1.38555
Dipole moment mu (Debye): 3.802
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 965.332
Zero-point vibrational energy (Hartree): 0.151024
Internal energy at 0 K (Hartree): -401.959656
Internal energy at 298.15 K (Hartree): -401.95264
Enthalpy at 298.15 K (Hartree): -401.951696
Free energy at 298.15 K (Hartree): -401.991088
Heat capacity at 298.15 K (cal/mol K): 28.246
Atomization energy at 0 K (kcal/mol): -1808.076194695
Atomization energy at 298.15 K (kcal/mol): -1819.671933506
Atomization enthalpy at 298.15 K (kcal/mol): -1829.747845519
Atomization free energy at 298.15 K (kcal/mol): -1684.922533373