Molecule SMILES: CC(=O)C1(CCO1)C#C
Rotational constants A, B, C (GHz): 1.88106, 1.72364, 1.24471
Dipole moment mu (Debye): 1.5436
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1096.8593
Zero-point vibrational energy (Hartree): 0.132276
Internal energy at 0 K (Hartree): -421.787722
Internal energy at 298.15 K (Hartree): -421.77819
Enthalpy at 298.15 K (Hartree): -421.777246
Free energy at 298.15 K (Hartree): -421.822934
Heat capacity at 298.15 K (cal/mol K): 33.826
Atomization energy at 0 K (kcal/mol): -1712.457000784
Atomization energy at 298.15 K (kcal/mol): -1721.585374207
Atomization enthalpy at 298.15 K (kcal/mol): -1731.068290215
Atomization free energy at 298.15 K (kcal/mol): -1598.412887615