Molecule SMILES: OC1C2OCC2C1C#C
Rotational constants A, B, C (GHz): 2.42386, 1.67498, 1.35099
Dipole moment mu (Debye): 2.4029
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1001.0614
Zero-point vibrational energy (Hartree): 0.135586
Internal energy at 0 K (Hartree): -421.749987
Internal energy at 298.15 K (Hartree): -421.742033
Enthalpy at 298.15 K (Hartree): -421.741088
Free energy at 298.15 K (Hartree): -421.782627
Heat capacity at 298.15 K (cal/mol K): 30.761
Atomization energy at 0 K (kcal/mol): -1688.777948669
Atomization energy at 298.15 K (kcal/mol): -1698.896531294
Atomization enthalpy at 298.15 K (kcal/mol): -1708.378819793
Atomization free energy at 298.15 K (kcal/mol): -1573.119882352