Molecule SMILES: OC1CC2C1C2(O)C#C
Rotational constants A, B, C (GHz): 3.7923, 1.0831, 1.01743
Dipole moment mu (Debye): 1.752
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1202.7141
Zero-point vibrational energy (Hartree): 0.133487
Internal energy at 0 K (Hartree): -421.746718
Internal energy at 298.15 K (Hartree): -421.737938
Enthalpy at 298.15 K (Hartree): -421.736994
Free energy at 298.15 K (Hartree): -421.779667
Heat capacity at 298.15 K (cal/mol K): 33.927
Atomization energy at 0 K (kcal/mol): -1686.7266217481
Atomization energy at 298.15 K (kcal/mol): -1696.326881939
Atomization enthalpy at 298.15 K (kcal/mol): -1705.809797947
Atomization free energy at 298.15 K (kcal/mol): -1571.2624557121