Molecule SMILES: CC1CC2OC1C2C#C
Rotational constants A, B, C (GHz): 3.32923, 1.23894, 1.1
Dipole moment mu (Debye): 1.8735
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1172.1214
Zero-point vibrational energy (Hartree): 0.159198
Internal energy at 0 K (Hartree): -385.836005
Internal energy at 298.15 K (Hartree): -385.827864
Enthalpy at 298.15 K (Hartree): -385.82692
Free energy at 298.15 K (Hartree): -385.868395
Heat capacity at 298.15 K (cal/mol K): 32.217
Atomization energy at 0 K (kcal/mol): -1879.0882506801
Atomization energy at 298.15 K (kcal/mol): -1890.867222119
Atomization enthalpy at 298.15 K (kcal/mol): -1901.536130137
Atomization free energy at 298.15 K (kcal/mol): -1750.1583690131