Molecule SMILES: CCC(OC=O)C#N
Rotational constants A, B, C (GHz): 2.17257, 1.67019, 0.99262
Dipole moment mu (Debye): 4.3462
Isotropic polarizability alpha (Bohr^3): 63.61
HOMO energy (Hartree): -0.2994
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1131.8078
Zero-point vibrational energy (Hartree): 0.116592
Internal energy at 0 K (Hartree): -399.832384
Internal energy at 298.15 K (Hartree): -399.823545
Enthalpy at 298.15 K (Hartree): -399.822601
Free energy at 298.15 K (Hartree): -399.866983
Heat capacity at 298.15 K (cal/mol K): 29.591
Atomization energy at 0 K (kcal/mol): -1495.7266873461
Atomization energy at 298.15 K (kcal/mol): -1503.511564
Atomization enthalpy at 298.15 K (kcal/mol): -1511.8091155071
Atomization free energy at 298.15 K (kcal/mol): -1396.802403532