Molecule SMILES: C1CC2N=COC12
Rotational constants A, B, C (GHz): 5.05043, 3.20186, 2.36738
Dipole moment mu (Debye): 1.6316
Isotropic polarizability alpha (Bohr^3): 56.24
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 582.7238
Zero-point vibrational energy (Hartree): 0.116148
Internal energy at 0 K (Hartree): -324.579188
Internal energy at 298.15 K (Hartree): -324.573788
Enthalpy at 298.15 K (Hartree): -324.572844
Free energy at 298.15 K (Hartree): -324.60855
Heat capacity at 298.15 K (cal/mol K): 20.542
Atomization energy at 0 K (kcal/mol): -1377.367822293
Atomization energy at 298.15 K (kcal/mol): -1386.422149654
Atomization enthalpy at 298.15 K (kcal/mol): -1394.127332665
Atomization free energy at 298.15 K (kcal/mol): -1284.540415923