Molecule SMILES: COC12COC1C2C#N
Rotational constants A, B, C (GHz): 2.40846, 1.4643, 1.12951
Dipole moment mu (Debye): 4.3429
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1103.8478
Zero-point vibrational energy (Hartree): 0.122928
Internal energy at 0 K (Hartree): -437.832822
Internal energy at 298.15 K (Hartree): -437.824326
Enthalpy at 298.15 K (Hartree): -437.823381
Free energy at 298.15 K (Hartree): -437.866386
Heat capacity at 298.15 K (cal/mol K): 30.485
Atomization energy at 0 K (kcal/mol): -1592.1534853401
Atomization energy at 298.15 K (kcal/mol): -1601.042777834
Atomization enthalpy at 298.15 K (kcal/mol): -1609.932070328
Atomization free energy at 298.15 K (kcal/mol): -1483.452611306