Molecule SMILES: OC1(CCOC1=N)C#N
Rotational constants A, B, C (GHz): 2.10572, 1.69198, 1.43268
Dipole moment mu (Debye): 4.2659
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2908
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 983.8188
Zero-point vibrational energy (Hartree): 0.11326
Internal energy at 0 K (Hartree): -453.969663
Internal energy at 298.15 K (Hartree): -453.96165
Enthalpy at 298.15 K (Hartree): -453.960706
Free energy at 298.15 K (Hartree): -454.002271
Heat capacity at 298.15 K (cal/mol K): 29.826
Atomization energy at 0 K (kcal/mol): -1529.4182730651
Atomization energy at 298.15 K (kcal/mol): -1537.7214721531
Atomization enthalpy at 298.15 K (kcal/mol): -1546.0183961511
Atomization free energy at 298.15 K (kcal/mol): -1426.494874394