Molecule SMILES: CN=C1OCC2(C)CN12
Rotational constants A, B, C (GHz): 3.97901, 1.15712, 1.03775
Dipole moment mu (Debye): 3.6211
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1229.2686
Zero-point vibrational energy (Hartree): 0.158958
Internal energy at 0 K (Hartree): -419.200515
Internal energy at 298.15 K (Hartree): -419.191654
Enthalpy at 298.15 K (Hartree): -419.19071
Free energy at 298.15 K (Hartree): -419.234295
Heat capacity at 298.15 K (cal/mol K): 32.552
Atomization energy at 0 K (kcal/mol): -1810.270593668
Atomization energy at 298.15 K (kcal/mol): -1821.596503609
Atomization enthalpy at 298.15 K (kcal/mol): -1832.265411627
Atomization free energy at 298.15 K (kcal/mol): -1681.596735673