Molecule SMILES: CC(=NO)C#CCO
Rotational constants A, B, C (GHz): 6.73733, 0.75426, 0.68407
Dipole moment mu (Debye): 1.2814
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1562.3381
Zero-point vibrational energy (Hartree): 0.115331
Internal energy at 0 K (Hartree): -399.721231
Internal energy at 298.15 K (Hartree): -399.71153
Enthalpy at 298.15 K (Hartree): -399.710586
Free energy at 298.15 K (Hartree): -399.757788
Heat capacity at 298.15 K (cal/mol K): 32.229
Atomization energy at 0 K (kcal/mol): -1425.977179469
Atomization energy at 298.15 K (kcal/mol): -1433.221143365
Atomization enthalpy at 298.15 K (kcal/mol): -1441.518694872
Atomization free energy at 298.15 K (kcal/mol): -1328.281558277