Molecule SMILES: O=C1OC2CC2C1C#N
Rotational constants A, B, C (GHz): 2.47103, 1.7903, 1.18662
Dipole moment mu (Debye): 5.6428
Isotropic polarizability alpha (Bohr^3): 64.87
HOMO energy (Hartree): -0.2943
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 990.3412
Zero-point vibrational energy (Hartree): 0.101897
Internal energy at 0 K (Hartree): -436.718765
Internal energy at 298.15 K (Hartree): -436.711597
Enthalpy at 298.15 K (Hartree): -436.710652
Free energy at 298.15 K (Hartree): -436.750843
Heat capacity at 298.15 K (cal/mol K): 26.794
Atomization energy at 0 K (kcal/mol): -1520.9243112411
Atomization energy at 298.15 K (kcal/mol): -1528.869830199
Atomization enthalpy at 298.15 K (kcal/mol): -1536.573130683
Atomization free energy at 298.15 K (kcal/mol): -1424.661920605