Molecule SMILES: ON=C1CCC1(O)C#N
Rotational constants A, B, C (GHz): 2.41749, 1.23564, 1.10916
Dipole moment mu (Debye): 3.6328
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1151.6937
Zero-point vibrational energy (Hartree): 0.110466
Internal energy at 0 K (Hartree): -453.892958
Internal energy at 298.15 K (Hartree): -453.883947
Enthalpy at 298.15 K (Hartree): -453.883003
Free energy at 298.15 K (Hartree): -453.9274
Heat capacity at 298.15 K (cal/mol K): 32.321
Atomization energy at 0 K (kcal/mol): -1481.2851952201
Atomization energy at 298.15 K (kcal/mol): -1488.962140326
Atomization enthalpy at 298.15 K (kcal/mol): -1497.259064324
Atomization free energy at 298.15 K (kcal/mol): -1379.512648055