Molecule SMILES: C#CC1OCC(=O)CO1
Rotational constants A, B, C (GHz): 4.74497, 1.05456, 0.89134
Dipole moment mu (Debye): 1.9868
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1226.6526
Zero-point vibrational energy (Hartree): 0.110562
Internal energy at 0 K (Hartree): -457.724763
Internal energy at 298.15 K (Hartree): -457.716584
Enthalpy at 298.15 K (Hartree): -457.71564
Free energy at 298.15 K (Hartree): -457.757954
Heat capacity at 298.15 K (cal/mol K): 30.036
Atomization energy at 0 K (kcal/mol): -1536.6164288041
Atomization energy at 298.15 K (kcal/mol): -1544.816088907
Atomization enthalpy at 298.15 K (kcal/mol): -1553.113012905
Atomization free energy at 298.15 K (kcal/mol): -1434.419058046