Molecule SMILES: CC1N=COCC2CC12
Rotational constants A, B, C (GHz): 2.52231, 1.67594, 1.195
Dipole moment mu (Debye): 2.0955
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1092.2601
Zero-point vibrational energy (Hartree): 0.172674
Internal energy at 0 K (Hartree): -403.141001
Internal energy at 298.15 K (Hartree): -403.132861
Enthalpy at 298.15 K (Hartree): -403.131917
Free energy at 298.15 K (Hartree): -403.173635
Heat capacity at 298.15 K (cal/mol K): 31.795
Atomization energy at 0 K (kcal/mol): -1921.529194386
Atomization energy at 298.15 K (kcal/mol): -1934.196718569
Atomization enthalpy at 298.15 K (kcal/mol): -1945.458622592
Atomization free energy at 298.15 K (kcal/mol): -1785.75883711