Molecule SMILES: CC(OCCC#N)C#N
Rotational constants A, B, C (GHz): 4.75645, 0.62036, 0.56833
Dipole moment mu (Debye): 2.3933
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2994
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1843.5151
Zero-point vibrational energy (Hartree): 0.133854
Internal energy at 0 K (Hartree): -418.024415
Internal energy at 298.15 K (Hartree): -418.014349
Enthalpy at 298.15 K (Hartree): -418.013404
Free energy at 298.15 K (Hartree): -418.061554
Heat capacity at 298.15 K (cal/mol K): 33.859
Atomization energy at 0 K (kcal/mol): -1700.108878682
Atomization energy at 298.15 K (kcal/mol): -1708.9015347901
Atomization enthalpy at 298.15 K (kcal/mol): -1718.383823289
Atomization free energy at 298.15 K (kcal/mol): -1586.9137851901