Molecule SMILES: O=C1C2OC1(C=C2)C#N
Rotational constants A, B, C (GHz): 2.80688, 1.66092, 1.33654
Dipole moment mu (Debye): 4.8811
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2867
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 925.3456
Zero-point vibrational energy (Hartree): 0.076829
Internal energy at 0 K (Hartree): -435.457702
Internal energy at 298.15 K (Hartree): -435.45075
Enthalpy at 298.15 K (Hartree): -435.449806
Free energy at 298.15 K (Hartree): -435.489242
Heat capacity at 298.15 K (cal/mol K): 26.038
Atomization energy at 0 K (kcal/mol): -1357.4475490881
Atomization energy at 298.15 K (kcal/mol): -1363.7515045021
Atomization enthalpy at 298.15 K (kcal/mol): -1370.2694404851
Atomization free energy at 298.15 K (kcal/mol): -1274.218520382