Molecule SMILES: OC12CN3C(CC13)C=C2
Rotational constants A, B, C (GHz): 2.86339, 1.87529, 1.68943
Dipole moment mu (Debye): 2.0559
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 887.2807
Zero-point vibrational energy (Hartree): 0.149365
Internal energy at 0 K (Hartree): -401.892699
Internal energy at 298.15 K (Hartree): -401.885877
Enthalpy at 298.15 K (Hartree): -401.884933
Free energy at 298.15 K (Hartree): -401.923279
Heat capacity at 298.15 K (cal/mol K): 29.027
Atomization energy at 0 K (kcal/mol): -1766.060074582
Atomization energy at 298.15 K (kcal/mol): -1777.7775501391
Atomization enthalpy at 298.15 K (kcal/mol): -1787.853462152
Atomization free energy at 298.15 K (kcal/mol): -1642.371775592