Molecule SMILES: OCCC(OC=N)C#N
Rotational constants A, B, C (GHz): 1.95219, 0.99609, 0.68473
Dipole moment mu (Debye): 2.2042
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2826
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1576.4777
Zero-point vibrational energy (Hartree): 0.133867
Internal energy at 0 K (Hartree): -455.138066
Internal energy at 298.15 K (Hartree): -455.127905
Enthalpy at 298.15 K (Hartree): -455.126961
Free energy at 298.15 K (Hartree): -455.174731
Heat capacity at 298.15 K (cal/mol K): 34.216
Atomization energy at 0 K (kcal/mol): -1634.7500512781
Atomization energy at 298.15 K (kcal/mol): -1643.482466522
Atomization enthalpy at 298.15 K (kcal/mol): -1652.9653825301
Atomization free energy at 298.15 K (kcal/mol): -1521.001494848