Molecule SMILES: OC1(C#N)C2C3OC1C23
Rotational constants A, B, C (GHz): 3.45507, 1.58549, 1.36282
Dipole moment mu (Debye): 4.3915
Isotropic polarizability alpha (Bohr^3): 64.13
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 915.59
Zero-point vibrational energy (Hartree): 0.100824
Internal energy at 0 K (Hartree): -436.619509
Internal energy at 298.15 K (Hartree): -436.612641
Enthalpy at 298.15 K (Hartree): -436.611697
Free energy at 298.15 K (Hartree): -436.65067
Heat capacity at 298.15 K (cal/mol K): 27.125
Atomization energy at 0 K (kcal/mol): -1458.640277937
Atomization energy at 298.15 K (kcal/mol): -1466.7740495951
Atomization enthalpy at 298.15 K (kcal/mol): -1474.477977588
Atomization free energy at 298.15 K (kcal/mol): -1361.802461548