Molecule SMILES: CCC1CN=COC1=O
Rotational constants A, B, C (GHz): 2.35105, 1.55073, 1.17602
Dipole moment mu (Debye): 2.1623
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1107.3269
Zero-point vibrational energy (Hartree): 0.148207
Internal energy at 0 K (Hartree): -439.136352
Internal energy at 298.15 K (Hartree): -439.127845
Enthalpy at 298.15 K (Hartree): -439.126901
Free energy at 298.15 K (Hartree): -439.169998
Heat capacity at 298.15 K (cal/mol K): 31.079
Atomization energy at 0 K (kcal/mol): -1782.278672196
Atomization energy at 298.15 K (kcal/mol): -1792.938167579
Atomization enthalpy at 298.15 K (kcal/mol): -1803.014079592
Atomization free energy at 298.15 K (kcal/mol): -1660.2582921281