Molecule SMILES: O=CC1(CN1)C#CC#N
Rotational constants A, B, C (GHz): 4.49317, 0.74928, 0.67333
Dipole moment mu (Debye): 3.7976
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): -0.0698
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1549.2245
Zero-point vibrational energy (Hartree): 0.088314
Internal energy at 0 K (Hartree): -415.571596
Internal energy at 298.15 K (Hartree): -415.563184
Enthalpy at 298.15 K (Hartree): -415.56224
Free energy at 298.15 K (Hartree): -415.605453
Heat capacity at 298.15 K (cal/mol K): 29.297
Atomization energy at 0 K (kcal/mol): -1416.646120639
Atomization energy at 298.15 K (kcal/mol): -1422.922465657
Atomization enthalpy at 298.15 K (kcal/mol): -1430.033397645
Atomization free energy at 298.15 K (kcal/mol): -1328.1334661531