Molecule SMILES: COC(=O)CC#CC#N
Rotational constants A, B, C (GHz): 7.76966, 0.57554, 0.53943
Dipole moment mu (Debye): 6.4546
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2889
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1904.9338
Zero-point vibrational energy (Hartree): 0.098853
Internal energy at 0 K (Hartree): -436.702438
Internal energy at 298.15 K (Hartree): -436.69291
Enthalpy at 298.15 K (Hartree): -436.691966
Free energy at 298.15 K (Hartree): -436.738801
Heat capacity at 298.15 K (cal/mol K): 31.372
Atomization energy at 0 K (kcal/mol): -1510.678971798
Atomization energy at 298.15 K (kcal/mol): -1517.143569516
Atomization enthalpy at 298.15 K (kcal/mol): -1524.847497509
Atomization free energy at 298.15 K (kcal/mol): -1417.105457227