Molecule SMILES: CC1(OC(=O)C=C1)C#N
Rotational constants A, B, C (GHz): 3.00609, 1.2746, 1.21672
Dipole moment mu (Debye): 4.8447
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2926
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1059.1464
Zero-point vibrational energy (Hartree): 0.100323
Internal energy at 0 K (Hartree): -436.74268
Internal energy at 298.15 K (Hartree): -436.734824
Enthalpy at 298.15 K (Hartree): -436.73388
Free energy at 298.15 K (Hartree): -436.775161
Heat capacity at 298.15 K (cal/mol K): 28.966
Atomization energy at 0 K (kcal/mol): -1535.9311889761
Atomization energy at 298.15 K (kcal/mol): -1543.444981742
Atomization enthalpy at 298.15 K (kcal/mol): -1551.148909735
Atomization free energy at 298.15 K (kcal/mol): -1439.9216844671