Molecule SMILES: O=C(C#N)C1C2CC1O2
Rotational constants A, B, C (GHz): 3.72852, 1.14972, 0.99724
Dipole moment mu (Debye): 2.3682
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0991
HOMO-LUMO gap (Hartree): 0.1661
Electronic spatial extent r2 (Bohr^2): 1139.9707
Zero-point vibrational energy (Hartree): 0.099896
Internal energy at 0 K (Hartree): -436.619879
Internal energy at 298.15 K (Hartree): -436.612303
Enthalpy at 298.15 K (Hartree): -436.611358
Free energy at 298.15 K (Hartree): -436.652988
Heat capacity at 298.15 K (cal/mol K): 27.45
Atomization energy at 0 K (kcal/mol): -1458.8724562671
Atomization energy at 298.15 K (kcal/mol): -1466.561951553
Atomization enthalpy at 298.15 K (kcal/mol): -1474.265252037
Atomization free energy at 298.15 K (kcal/mol): -1363.25702741