Molecule SMILES: CC1(O)CCOC1C#C
Rotational constants A, B, C (GHz): 2.26283, 1.56118, 1.16782
Dipole moment mu (Debye): 1.0414
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1120.3146
Zero-point vibrational energy (Hartree): 0.157196
Internal energy at 0 K (Hartree): -422.994245
Internal energy at 298.15 K (Hartree): -422.984844
Enthalpy at 298.15 K (Hartree): -422.9839
Free energy at 298.15 K (Hartree): -423.028557
Heat capacity at 298.15 K (cal/mol K): 35.329
Atomization energy at 0 K (kcal/mol): -1841.709422077
Atomization energy at 298.15 K (kcal/mol): -1852.6971046671
Atomization enthalpy at 298.15 K (kcal/mol): -1863.366012685
Atomization free energy at 298.15 K (kcal/mol): -1713.7295890361