Molecule SMILES: OC12C3CN=C1OC23
Rotational constants A, B, C (GHz): 3.3357, 2.57709, 2.0374
Dipole moment mu (Debye): 2.9472
Isotropic polarizability alpha (Bohr^3): 58.62
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.1557
Electronic spatial extent r2 (Bohr^2): 687.8951
Zero-point vibrational energy (Hartree): 0.093877
Internal energy at 0 K (Hartree): -398.444202
Internal energy at 298.15 K (Hartree): -398.43794
Enthalpy at 298.15 K (Hartree): -398.436996
Free energy at 298.15 K (Hartree): -398.474113
Heat capacity at 298.15 K (cal/mol K): 24.814
Atomization energy at 0 K (kcal/mol): -1252.4816086221
Atomization energy at 298.15 K (kcal/mol): -1260.106470481
Atomization enthalpy at 298.15 K (kcal/mol): -1267.218029978
Atomization free energy at 298.15 K (kcal/mol): -1163.9865243881