Molecule SMILES: OC(C#N)C1CCC1O
Rotational constants A, B, C (GHz): 2.54212, 1.24517, 0.96237
Dipole moment mu (Debye): 4.4371
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1237.7843
Zero-point vibrational energy (Hartree): 0.146596
Internal energy at 0 K (Hartree): -439.074294
Internal energy at 298.15 K (Hartree): -439.064892
Enthalpy at 298.15 K (Hartree): -439.063948
Free energy at 298.15 K (Hartree): -439.10897
Heat capacity at 298.15 K (cal/mol K): 34.072
Atomization energy at 0 K (kcal/mol): -1743.3367186741
Atomization energy at 298.15 K (kcal/mol): -1753.434593502
Atomization enthalpy at 298.15 K (kcal/mol): -1763.510505515
Atomization free energy at 298.15 K (kcal/mol): -1621.962672876