Molecule SMILES: CC1(O)C2OC2C1C#C
Rotational constants A, B, C (GHz): 2.30766, 1.58892, 1.27366
Dipole moment mu (Debye): 1.5934
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1050.4192
Zero-point vibrational energy (Hartree): 0.132533
Internal energy at 0 K (Hartree): -421.748871
Internal energy at 298.15 K (Hartree): -421.740068
Enthalpy at 298.15 K (Hartree): -421.739123
Free energy at 298.15 K (Hartree): -421.781824
Heat capacity at 298.15 K (cal/mol K): 33.878
Atomization energy at 0 K (kcal/mol): -1688.0776486251
Atomization energy at 298.15 K (kcal/mol): -1697.6634761091
Atomization enthalpy at 298.15 K (kcal/mol): -1707.145764608
Atomization free energy at 298.15 K (kcal/mol): -1572.615992625