Molecule SMILES: OC1(C#C)C2COCC12
Rotational constants A, B, C (GHz): 3.82432, 1.1866, 1.16862
Dipole moment mu (Debye): 2.0896
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1106.0182
Zero-point vibrational energy (Hartree): 0.134769
Internal energy at 0 K (Hartree): -421.770444
Internal energy at 298.15 K (Hartree): -421.761999
Enthalpy at 298.15 K (Hartree): -421.761055
Free energy at 298.15 K (Hartree): -421.803245
Heat capacity at 298.15 K (cal/mol K): 31.966
Atomization energy at 0 K (kcal/mol): -1701.6149002821
Atomization energy at 298.15 K (kcal/mol): -1711.4253759881
Atomization enthalpy at 298.15 K (kcal/mol): -1720.908291996
Atomization free energy at 298.15 K (kcal/mol): -1586.057862914