Molecule SMILES: OC12C3OC1C3C2C#N
Rotational constants A, B, C (GHz): 3.31013, 1.43949, 1.21585
Dipole moment mu (Debye): 4.0845
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 989.8892
Zero-point vibrational energy (Hartree): 0.100034
Internal energy at 0 K (Hartree): -436.594792
Internal energy at 298.15 K (Hartree): -436.587577
Enthalpy at 298.15 K (Hartree): -436.586633
Free energy at 298.15 K (Hartree): -436.626502
Heat capacity at 298.15 K (cal/mol K): 27.616
Atomization energy at 0 K (kcal/mol): -1443.1301379841
Atomization energy at 298.15 K (kcal/mol): -1451.046164019
Atomization enthalpy at 298.15 K (kcal/mol): -1458.750092012
Atomization free energy at 298.15 K (kcal/mol): -1346.636824036