Molecule SMILES: CC(C#N)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.43003, 1.39867, 1.06045
Dipole moment mu (Debye): 1.1691
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1145.7956
Zero-point vibrational energy (Hartree): 0.1346
Internal energy at 0 K (Hartree): -418.006916
Internal energy at 298.15 K (Hartree): -417.997756
Enthalpy at 298.15 K (Hartree): -417.996812
Free energy at 298.15 K (Hartree): -418.04104
Heat capacity at 298.15 K (cal/mol K): 32.932
Atomization energy at 0 K (kcal/mol): -1689.128098691
Atomization energy at 298.15 K (kcal/mol): -1698.489277953
Atomization enthalpy at 298.15 K (kcal/mol): -1707.972193961
Atomization free energy at 298.15 K (kcal/mol): -1574.0410655641