Molecule SMILES: CC1(OCC1CO)C#C
Rotational constants A, B, C (GHz): 2.65765, 1.06033, 1.04615
Dipole moment mu (Debye): 2.4275
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1278.4579
Zero-point vibrational energy (Hartree): 0.156126
Internal energy at 0 K (Hartree): -422.964321
Internal energy at 298.15 K (Hartree): -422.954343
Enthalpy at 298.15 K (Hartree): -422.953399
Free energy at 298.15 K (Hartree): -422.999707
Heat capacity at 298.15 K (cal/mol K): 36.185
Atomization energy at 0 K (kcal/mol): -1822.9318427611
Atomization energy at 298.15 K (kcal/mol): -1833.557452658
Atomization enthalpy at 298.15 K (kcal/mol): -1844.226360676
Atomization free energy at 298.15 K (kcal/mol): -1695.625954386