Molecule SMILES: CCC(O)C1CN=CO1
Rotational constants A, B, C (GHz): 3.9986, 0.96626, 0.92476
Dipole moment mu (Debye): 2.0562
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1353.6309
Zero-point vibrational energy (Hartree): 0.171158
Internal energy at 0 K (Hartree): -440.303784
Internal energy at 298.15 K (Hartree): -440.294578
Enthalpy at 298.15 K (Hartree): -440.293634
Free energy at 298.15 K (Hartree): -440.338296
Heat capacity at 298.15 K (cal/mol K): 33.654
Atomization energy at 0 K (kcal/mol): -1887.0011391701
Atomization energy at 298.15 K (kcal/mol): -1898.99911125
Atomization enthalpy at 298.15 K (kcal/mol): -1910.261015273
Atomization free energy at 298.15 K (kcal/mol): -1752.1532201241