Molecule SMILES: C#CCC12OC3CC1C23
Rotational constants A, B, C (GHz): 4.20938, 1.21104, 1.07569
Dipole moment mu (Debye): 1.3485
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1128.5599
Zero-point vibrational energy (Hartree): 0.134986
Internal energy at 0 K (Hartree): -384.586219
Internal energy at 298.15 K (Hartree): -384.578571
Enthalpy at 298.15 K (Hartree): -384.577626
Free energy at 298.15 K (Hartree): -384.618608
Heat capacity at 298.15 K (cal/mol K): 30.041
Atomization energy at 0 K (kcal/mol): -1722.6879075201
Atomization energy at 298.15 K (kcal/mol): -1732.9991354081
Atomization enthalpy at 298.15 K (kcal/mol): -1742.481423907
Atomization free energy at 298.15 K (kcal/mol): -1607.128360116