Molecule SMILES: OC1(CC1)C1OC1C#C
Rotational constants A, B, C (GHz): 2.56959, 1.31076, 1.17688
Dipole moment mu (Debye): 1.4286
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1124.8671
Zero-point vibrational energy (Hartree): 0.132717
Internal energy at 0 K (Hartree): -421.74373
Internal energy at 298.15 K (Hartree): -421.73476
Enthalpy at 298.15 K (Hartree): -421.733816
Free energy at 298.15 K (Hartree): -421.777505
Heat capacity at 298.15 K (cal/mol K): 33.831
Atomization energy at 0 K (kcal/mol): -1684.8516248561
Atomization energy at 298.15 K (kcal/mol): -1694.3326583371
Atomization enthalpy at 298.15 K (kcal/mol): -1703.815574345
Atomization free energy at 298.15 K (kcal/mol): -1569.9057812541