Molecule SMILES: CC1OC=NCC(C)=C1
Rotational constants A, B, C (GHz): 2.36192, 1.50109, 1.0811
Dipole moment mu (Debye): 2.1337
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1194.4533
Zero-point vibrational energy (Hartree): 0.170774
Internal energy at 0 K (Hartree): -403.158266
Internal energy at 298.15 K (Hartree): -403.149126
Enthalpy at 298.15 K (Hartree): -403.148181
Free energy at 298.15 K (Hartree): -403.192618
Heat capacity at 298.15 K (cal/mol K): 33.853
Atomization energy at 0 K (kcal/mol): -1932.363137271
Atomization energy at 298.15 K (kcal/mol): -1944.403152454
Atomization enthalpy at 298.15 K (kcal/mol): -1955.664428968
Atomization free energy at 298.15 K (kcal/mol): -1797.670840457