Molecule SMILES: CCC(=O)C1CN=CO1
Rotational constants A, B, C (GHz): 4.05045, 0.99423, 0.91731
Dipole moment mu (Debye): 3.1664
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1323.8461
Zero-point vibrational energy (Hartree): 0.147003
Internal energy at 0 K (Hartree): -439.117138
Internal energy at 298.15 K (Hartree): -439.108125
Enthalpy at 298.15 K (Hartree): -439.10718
Free energy at 298.15 K (Hartree): -439.152387
Heat capacity at 298.15 K (cal/mol K): 31.47
Atomization energy at 0 K (kcal/mol): -1770.2217142701
Atomization energy at 298.15 K (kcal/mol): -1780.563690099
Atomization enthalpy at 298.15 K (kcal/mol): -1790.638974603
Atomization free energy at 298.15 K (kcal/mol): -1649.207231129