Molecule SMILES: CC1(C#C)C(O)CC1O
Rotational constants A, B, C (GHz): 1.81273, 1.62726, 1.16023
Dipole moment mu (Debye): 2.8544
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1156.6961
Zero-point vibrational energy (Hartree): 0.155717
Internal energy at 0 K (Hartree): -422.975166
Internal energy at 298.15 K (Hartree): -422.965002
Enthalpy at 298.15 K (Hartree): -422.964058
Free energy at 298.15 K (Hartree): -423.00964
Heat capacity at 298.15 K (cal/mol K): 37.773
Atomization energy at 0 K (kcal/mol): -1829.7371778661
Atomization energy at 298.15 K (kcal/mol): -1840.2460710891
Atomization enthalpy at 298.15 K (kcal/mol): -1850.9149791071
Atomization free energy at 298.15 K (kcal/mol): -1701.859001283