Molecule SMILES: COCC(O)CCC#N
Rotational constants A, B, C (GHz): 6.03456, 0.55553, 0.52574
Dipole moment mu (Debye): 5.4492
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 2047.5139
Zero-point vibrational energy (Hartree): 0.169025
Internal energy at 0 K (Hartree): -440.291993
Internal energy at 298.15 K (Hartree): -440.28142
Enthalpy at 298.15 K (Hartree): -440.280475
Free energy at 298.15 K (Hartree): -440.328683
Heat capacity at 298.15 K (cal/mol K): 36.557
Atomization energy at 0 K (kcal/mol): -1879.6021805511
Atomization energy at 298.15 K (kcal/mol): -1890.7423478281
Atomization enthalpy at 298.15 K (kcal/mol): -1902.0036243421
Atomization free energy at 298.15 K (kcal/mol): -1746.120976107