Molecule SMILES: CC1(COC1)C#C
Rotational constants A, B, C (GHz): 4.4388, 2.15433, 1.8589
Dipole moment mu (Debye): 1.4015
Isotropic polarizability alpha (Bohr^3): 62.51
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 734.2967
Zero-point vibrational energy (Hartree): 0.123569
Internal energy at 0 K (Hartree): -308.462063
Internal energy at 298.15 K (Hartree): -308.454771
Enthalpy at 298.15 K (Hartree): -308.453827
Free energy at 298.15 K (Hartree): -308.493184
Heat capacity at 298.15 K (cal/mol K): 26.708
Atomization energy at 0 K (kcal/mol): -1452.475002012
Atomization energy at 298.15 K (kcal/mol): -1461.231262598
Atomization enthalpy at 298.15 K (kcal/mol): -1469.529441614
Atomization free energy at 298.15 K (kcal/mol): -1354.374010006