Molecule SMILES: CC1OC(=N)CC=C1
Rotational constants A, B, C (GHz): 3.29943, 1.93829, 1.30933
Dipole moment mu (Debye): 3.1137
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 943.5944
Zero-point vibrational energy (Hartree): 0.142771
Internal energy at 0 K (Hartree): -363.886708
Internal energy at 298.15 K (Hartree): -363.878997
Enthalpy at 298.15 K (Hartree): -363.878053
Free energy at 298.15 K (Hartree): -363.919824
Heat capacity at 298.15 K (cal/mol K): 28.452
Atomization energy at 0 K (kcal/mol): -1666.148719111
Atomization energy at 298.15 K (kcal/mol): -1676.419158914
Atomization enthalpy at 298.15 K (kcal/mol): -1685.902702431
Atomization free energy at 298.15 K (kcal/mol): -1553.17890135