Molecule SMILES: OC(COC=O)CC#N
Rotational constants A, B, C (GHz): 3.16074, 0.74442, 0.64128
Dipole moment mu (Debye): 4.5858
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2966
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1648.1695
Zero-point vibrational energy (Hartree): 0.121808
Internal energy at 0 K (Hartree): -475.048612
Internal energy at 298.15 K (Hartree): -475.038845
Enthalpy at 298.15 K (Hartree): -475.037901
Free energy at 298.15 K (Hartree): -475.084934
Heat capacity at 298.15 K (cal/mol K): 33.011
Atomization energy at 0 K (kcal/mol): -1590.8877996871
Atomization energy at 298.15 K (kcal/mol): -1598.978900733
Atomization enthalpy at 298.15 K (kcal/mol): -1607.868820736
Atomization free energy at 298.15 K (kcal/mol): -1483.661571803