Molecule SMILES: CC1OC1C#CCC=O
Rotational constants A, B, C (GHz): 5.30132, 0.56847, 0.53489
Dipole moment mu (Debye): 2.2123
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1996.6007
Zero-point vibrational energy (Hartree): 0.132105
Internal energy at 0 K (Hartree): -421.78662
Internal energy at 298.15 K (Hartree): -421.776694
Enthalpy at 298.15 K (Hartree): -421.77575
Free energy at 298.15 K (Hartree): -421.824449
Heat capacity at 298.15 K (cal/mol K): 33.581
Atomization energy at 0 K (kcal/mol): -1711.7654858661
Atomization energy at 298.15 K (kcal/mol): -1720.6466207431
Atomization enthalpy at 298.15 K (kcal/mol): -1730.129536751
Atomization free energy at 298.15 K (kcal/mol): -1599.36356375