Molecule SMILES: CC#CC1(C)CC(=O)O1
Rotational constants A, B, C (GHz): 3.09603, 0.93676, 0.81543
Dipole moment mu (Debye): 4.6439
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1452.3527
Zero-point vibrational energy (Hartree): 0.133069
Internal energy at 0 K (Hartree): -421.838396
Internal energy at 298.15 K (Hartree): -421.828814
Enthalpy at 298.15 K (Hartree): -421.82787
Free energy at 298.15 K (Hartree): -421.874647
Heat capacity at 298.15 K (cal/mol K): 33.661
Atomization energy at 0 K (kcal/mol): -1744.2553918501
Atomization energy at 298.15 K (kcal/mol): -1753.3523898231
Atomization enthalpy at 298.15 K (kcal/mol): -1762.8353058311
Atomization free energy at 298.15 K (kcal/mol): -1630.8632605321