Molecule SMILES: OCCC1OC1C#N
Rotational constants A, B, C (GHz): 3.94593, 1.0872, 0.92211
Dipole moment mu (Debye): 2.5645
Isotropic polarizability alpha (Bohr^3): 62.3
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1204.5598
Zero-point vibrational energy (Hartree): 0.11756
Internal energy at 0 K (Hartree): -399.77818
Internal energy at 298.15 K (Hartree): -399.769812
Enthalpy at 298.15 K (Hartree): -399.768868
Free energy at 298.15 K (Hartree): -399.811974
Heat capacity at 298.15 K (cal/mol K): 28.919
Atomization energy at 0 K (kcal/mol): -1461.7131895101
Atomization energy at 298.15 K (kcal/mol): -1469.793622903
Atomization enthalpy at 298.15 K (kcal/mol): -1478.09117441
Atomization free energy at 298.15 K (kcal/mol): -1362.283760951