Molecule SMILES: CC#CC(=NO)C(C)C
Rotational constants A, B, C (GHz): 2.03017, 1.02506, 0.80393
Dipole moment mu (Debye): 0.9344
Isotropic polarizability alpha (Bohr^3): 90.94
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1543.9695
Zero-point vibrational energy (Hartree): 0.167118
Internal energy at 0 K (Hartree): -403.095682
Internal energy at 298.15 K (Hartree): -403.084381
Enthalpy at 298.15 K (Hartree): -403.083437
Free energy at 298.15 K (Hartree): -403.134309
Heat capacity at 298.15 K (cal/mol K): 39.068
Atomization energy at 0 K (kcal/mol): -1893.091114015
Atomization energy at 298.15 K (kcal/mol): -1903.7750822491
Atomization enthalpy at 298.15 K (kcal/mol): -1915.036986272
Atomization free energy at 298.15 K (kcal/mol): -1761.081418176