Molecule SMILES: CCCOCC#N
Rotational constants A, B, C (GHz): 14.29715, 0.90043, 0.86537
Dipole moment mu (Debye): 4.6235
Isotropic polarizability alpha (Bohr^3): 62.88
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1291.5372
Zero-point vibrational energy (Hartree): 0.135191
Internal energy at 0 K (Hartree): -325.780603
Internal energy at 298.15 K (Hartree): -325.772191
Enthalpy at 298.15 K (Hartree): -325.771247
Free energy at 298.15 K (Hartree): -325.814119
Heat capacity at 298.15 K (cal/mol K): 27.975
Atomization energy at 0 K (kcal/mol): -1503.414927614
Atomization energy at 298.15 K (kcal/mol): -1512.3563033551
Atomization enthalpy at 298.15 K (kcal/mol): -1521.247478376
Atomization free energy at 298.15 K (kcal/mol): -1399.823231858