Molecule SMILES: CCCC1C(O)C1C#N
Rotational constants A, B, C (GHz): 2.52494, 0.96203, 0.8609
Dipole moment mu (Debye): 3.8371
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1462.6092
Zero-point vibrational energy (Hartree): 0.169725
Internal energy at 0 K (Hartree): -403.153831
Internal energy at 298.15 K (Hartree): -403.143798
Enthalpy at 298.15 K (Hartree): -403.142853
Free energy at 298.15 K (Hartree): -403.189384
Heat capacity at 298.15 K (cal/mol K): 35.998
Atomization energy at 0 K (kcal/mol): -1929.5801348561
Atomization energy at 298.15 K (kcal/mol): -1941.0597845021
Atomization enthalpy at 298.15 K (kcal/mol): -1952.321061016
Atomization free energy at 298.15 K (kcal/mol): -1795.6414763511