Molecule SMILES: O=C1C2CCC1(O2)C#N
Rotational constants A, B, C (GHz): 2.69412, 1.61996, 1.29242
Dipole moment mu (Debye): 5.1341
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 974.6138
Zero-point vibrational energy (Hartree): 0.101299
Internal energy at 0 K (Hartree): -436.680912
Internal energy at 298.15 K (Hartree): -436.673677
Enthalpy at 298.15 K (Hartree): -436.672733
Free energy at 298.15 K (Hartree): -436.712733
Heat capacity at 298.15 K (cal/mol K): 27.183
Atomization energy at 0 K (kcal/mol): -1497.1712130641
Atomization energy at 298.15 K (kcal/mol): -1505.074688919
Atomization enthalpy at 298.15 K (kcal/mol): -1512.778616912
Atomization free energy at 298.15 K (kcal/mol): -1400.747552615