Molecule SMILES: ON=C1CCOC1C#N
Rotational constants A, B, C (GHz): 2.07838, 1.74875, 1.10222
Dipole moment mu (Debye): 3.8575
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1077.4516
Zero-point vibrational energy (Hartree): 0.112539
Internal energy at 0 K (Hartree): -453.910735
Internal energy at 298.15 K (Hartree): -453.902513
Enthalpy at 298.15 K (Hartree): -453.901569
Free energy at 298.15 K (Hartree): -453.943991
Heat capacity at 298.15 K (cal/mol K): 29.802
Atomization energy at 0 K (kcal/mol): -1492.440422713
Atomization energy at 298.15 K (kcal/mol): -1500.61247242
Atomization enthalpy at 298.15 K (kcal/mol): -1508.909396418
Atomization free energy at 298.15 K (kcal/mol): -1389.923649874