Molecule SMILES: CN=C1OC2(C)CC12N
Rotational constants A, B, C (GHz): 2.68479, 1.31545, 1.05777
Dipole moment mu (Debye): 1.3878
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1223.7635
Zero-point vibrational energy (Hartree): 0.15783
Internal energy at 0 K (Hartree): -419.178906
Internal energy at 298.15 K (Hartree): -419.169318
Enthalpy at 298.15 K (Hartree): -419.168374
Free energy at 298.15 K (Hartree): -419.213171
Heat capacity at 298.15 K (cal/mol K): 35.161
Atomization energy at 0 K (kcal/mol): -1796.710751687
Atomization energy at 298.15 K (kcal/mol): -1807.580462585
Atomization enthalpy at 298.15 K (kcal/mol): -1818.249370603
Atomization free energy at 298.15 K (kcal/mol): -1668.341235557