Molecule SMILES: OCC1C(C#C)C1C#C
Rotational constants A, B, C (GHz): 1.98258, 1.40803, 1.12874
Dipole moment mu (Debye): 1.3302
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1168.8744
Zero-point vibrational energy (Hartree): 0.133133
Internal energy at 0 K (Hartree): -384.601768
Internal energy at 298.15 K (Hartree): -384.592289
Enthalpy at 298.15 K (Hartree): -384.591345
Free energy at 298.15 K (Hartree): -384.636084
Heat capacity at 298.15 K (cal/mol K): 35.237
Atomization energy at 0 K (kcal/mol): -1732.445044961
Atomization energy at 298.15 K (kcal/mol): -1741.6073038701
Atomization enthalpy at 298.15 K (kcal/mol): -1751.090219878
Atomization free energy at 298.15 K (kcal/mol): -1618.0947074001