Molecule SMILES: CC1C2N=COC12C
Rotational constants A, B, C (GHz): 2.74158, 2.44228, 1.83791
Dipole moment mu (Debye): 1.7796
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 814.0724
Zero-point vibrational energy (Hartree): 0.142368
Internal energy at 0 K (Hartree): -363.868327
Internal energy at 298.15 K (Hartree): -363.860785
Enthalpy at 298.15 K (Hartree): -363.85984
Free energy at 298.15 K (Hartree): -363.899855
Heat capacity at 298.15 K (cal/mol K): 28.316
Atomization energy at 0 K (kcal/mol): -1654.614476182
Atomization energy at 298.15 K (kcal/mol): -1664.9909650061
Atomization enthalpy at 298.15 K (kcal/mol): -1674.473881014
Atomization free energy at 298.15 K (kcal/mol): -1540.648174129