Molecule SMILES: OCC1C2CC1(O2)C#N
Rotational constants A, B, C (GHz): 2.02999, 1.67952, 1.08615
Dipole moment mu (Debye): 5.826
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1109.6555
Zero-point vibrational energy (Hartree): 0.123452
Internal energy at 0 K (Hartree): -437.809154
Internal energy at 298.15 K (Hartree): -437.800896
Enthalpy at 298.15 K (Hartree): -437.799952
Free energy at 298.15 K (Hartree): -437.842607
Heat capacity at 298.15 K (cal/mol K): 30.41
Atomization energy at 0 K (kcal/mol): -1577.3016023281
Atomization energy at 298.15 K (kcal/mol): -1586.3402419641
Atomization enthalpy at 298.15 K (kcal/mol): -1595.230161967
Atomization free energy at 298.15 K (kcal/mol): -1468.531074795