Molecule SMILES: CC#CC(C)(O)C1CO1
Rotational constants A, B, C (GHz): 2.01988, 1.20886, 0.95077
Dipole moment mu (Debye): 2.1561
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1356.9703
Zero-point vibrational energy (Hartree): 0.155133
Internal energy at 0 K (Hartree): -422.976129
Internal energy at 298.15 K (Hartree): -422.965491
Enthalpy at 298.15 K (Hartree): -422.964547
Free energy at 298.15 K (Hartree): -423.013229
Heat capacity at 298.15 K (cal/mol K): 37.282
Atomization energy at 0 K (kcal/mol): -1830.3414690331
Atomization energy at 298.15 K (kcal/mol): -1840.55292299
Atomization enthalpy at 298.15 K (kcal/mol): -1851.221831008
Atomization free energy at 298.15 K (kcal/mol): -1704.1111310841