Molecule SMILES: CCCC(C#N)(C#N)O
Rotational constants A, B, C (GHz): 2.17047, 1.1077, 0.91841
Dipole moment mu (Debye): 4.7308
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.327
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1352.2436
Zero-point vibrational energy (Hartree): 0.133155
Internal energy at 0 K (Hartree): -418.020971
Internal energy at 298.15 K (Hartree): -418.010776
Enthalpy at 298.15 K (Hartree): -418.009832
Free energy at 298.15 K (Hartree): -418.056393
Heat capacity at 298.15 K (cal/mol K): 35.566
Atomization energy at 0 K (kcal/mol): -1697.947737686
Atomization energy at 298.15 K (kcal/mol): -1706.6594451331
Atomization enthalpy at 298.15 K (kcal/mol): -1716.1423611411
Atomization free energy at 298.15 K (kcal/mol): -1583.675211241