Molecule SMILES: CC(=O)C#CC1CC1
Rotational constants A, B, C (GHz): 6.11947, 0.8321, 0.78092
Dipole moment mu (Debye): 3.7304
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1464.7519
Zero-point vibrational energy (Hartree): 0.128537
Internal energy at 0 K (Hartree): -346.585799
Internal energy at 298.15 K (Hartree): -346.577031
Enthalpy at 298.15 K (Hartree): -346.576086
Free energy at 298.15 K (Hartree): -346.620613
Heat capacity at 298.15 K (cal/mol K): 30.141
Atomization energy at 0 K (kcal/mol): -1626.272404688
Atomization energy at 298.15 K (kcal/mol): -1634.991642243
Atomization enthalpy at 298.15 K (kcal/mol): -1643.881562246
Atomization free energy at 298.15 K (kcal/mol): -1521.361685014