Molecule SMILES: COC(=O)COCC#N
Rotational constants A, B, C (GHz): 7.00368, 0.5974, 0.55621
Dipole moment mu (Debye): 5.9647
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.286
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1883.1572
Zero-point vibrational energy (Hartree): 0.121202
Internal energy at 0 K (Hartree): -475.040349
Internal energy at 298.15 K (Hartree): -475.030215
Enthalpy at 298.15 K (Hartree): -475.029271
Free energy at 298.15 K (Hartree): -475.0777
Heat capacity at 298.15 K (cal/mol K): 32.685
Atomization energy at 0 K (kcal/mol): -1585.7026928201
Atomization energy at 298.15 K (kcal/mol): -1593.563498063
Atomization enthalpy at 298.15 K (kcal/mol): -1602.453418066
Atomization free energy at 298.15 K (kcal/mol): -1479.122171697