Molecule SMILES: OCC(C#N)C1CC1O
Rotational constants A, B, C (GHz): 2.37752, 1.11309, 0.88145
Dipole moment mu (Debye): 4.8007
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1340.8866
Zero-point vibrational energy (Hartree): 0.146316
Internal energy at 0 K (Hartree): -439.071379
Internal energy at 298.15 K (Hartree): -439.061724
Enthalpy at 298.15 K (Hartree): -439.06078
Free energy at 298.15 K (Hartree): -439.106553
Heat capacity at 298.15 K (cal/mol K): 34.713
Atomization energy at 0 K (kcal/mol): -1741.507529939
Atomization energy at 298.15 K (kcal/mol): -1751.44664499
Atomization enthalpy at 298.15 K (kcal/mol): -1761.522557003
Atomization free energy at 298.15 K (kcal/mol): -1620.445983623