Molecule SMILES: OCC1C2CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.52565, 1.26188, 0.98666
Dipole moment mu (Debye): 1.0989
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1244.8977
Zero-point vibrational energy (Hartree): 0.158731
Internal energy at 0 K (Hartree): -385.797323
Internal energy at 298.15 K (Hartree): -385.788636
Enthalpy at 298.15 K (Hartree): -385.787692
Free energy at 298.15 K (Hartree): -385.830905
Heat capacity at 298.15 K (cal/mol K): 33.428
Atomization energy at 0 K (kcal/mol): -1854.8149475421
Atomization energy at 298.15 K (kcal/mol): -1866.251299067
Atomization enthalpy at 298.15 K (kcal/mol): -1876.920207085
Atomization free energy at 298.15 K (kcal/mol): -1726.633056603