Molecule SMILES: O=C(C#N)C1OC2CC12
Rotational constants A, B, C (GHz): 3.51732, 1.19747, 1.09388
Dipole moment mu (Debye): 3.9251
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0917
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 1096.4393
Zero-point vibrational energy (Hartree): 0.09963
Internal energy at 0 K (Hartree): -436.646362
Internal energy at 298.15 K (Hartree): -436.638561
Enthalpy at 298.15 K (Hartree): -436.637616
Free energy at 298.15 K (Hartree): -436.679603
Heat capacity at 298.15 K (cal/mol K): 27.994
Atomization energy at 0 K (kcal/mol): -1475.490777114
Atomization energy at 298.15 K (kcal/mol): -1483.039082875
Atomization enthalpy at 298.15 K (kcal/mol): -1490.742383359
Atomization free energy at 298.15 K (kcal/mol): -1379.958179445