Molecule SMILES: COCC(OC=N)C#N
Rotational constants A, B, C (GHz): 2.00889, 1.20715, 0.89319
Dipole moment mu (Debye): 3.55
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1339.4121
Zero-point vibrational energy (Hartree): 0.133423
Internal energy at 0 K (Hartree): -455.127215
Internal energy at 298.15 K (Hartree): -455.117058
Enthalpy at 298.15 K (Hartree): -455.116114
Free energy at 298.15 K (Hartree): -455.163987
Heat capacity at 298.15 K (cal/mol K): 33.681
Atomization energy at 0 K (kcal/mol): -1627.9409511191
Atomization energy at 298.15 K (kcal/mol): -1636.675876399
Atomization enthalpy at 298.15 K (kcal/mol): -1646.158792407
Atomization free energy at 298.15 K (kcal/mol): -1514.2595381521