Molecule SMILES: O=CC1CC1C(=O)C#N
Rotational constants A, B, C (GHz): 3.1021, 0.96158, 0.89891
Dipole moment mu (Debye): 3.9346
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.1045
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 1291.9084
Zero-point vibrational energy (Hartree): 0.098875
Internal energy at 0 K (Hartree): -436.698312
Internal energy at 298.15 K (Hartree): -436.689646
Enthalpy at 298.15 K (Hartree): -436.688701
Free energy at 298.15 K (Hartree): -436.732992
Heat capacity at 298.15 K (cal/mol K): 29.857
Atomization energy at 0 K (kcal/mol): -1508.0898696641
Atomization energy at 298.15 K (kcal/mol): -1515.0953801401
Atomization enthalpy at 298.15 K (kcal/mol): -1522.798680624
Atomization free energy at 298.15 K (kcal/mol): -1413.4602574461