Molecule SMILES: CC1COC(=N)C=C1N
Rotational constants A, B, C (GHz): 2.87063, 1.35473, 0.95353
Dipole moment mu (Debye): 5.2645
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1227.8333
Zero-point vibrational energy (Hartree): 0.16115
Internal energy at 0 K (Hartree): -419.239857
Internal energy at 298.15 K (Hartree): -419.231276
Enthalpy at 298.15 K (Hartree): -419.230332
Free energy at 298.15 K (Hartree): -419.272783
Heat capacity at 298.15 K (cal/mol K): 33.486
Atomization energy at 0 K (kcal/mol): -1834.958052746
Atomization energy at 298.15 K (kcal/mol): -1846.459665207
Atomization enthalpy at 298.15 K (kcal/mol): -1857.128573225
Atomization free energy at 298.15 K (kcal/mol): -1705.748302065