Molecule SMILES: CC1OC2C1C2(O)C#C
Rotational constants A, B, C (GHz): 3.97107, 1.11186, 1.02142
Dipole moment mu (Debye): 2.0066
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1203.1872
Zero-point vibrational energy (Hartree): 0.133123
Internal energy at 0 K (Hartree): -421.742943
Internal energy at 298.15 K (Hartree): -421.734302
Enthalpy at 298.15 K (Hartree): -421.733358
Free energy at 298.15 K (Hartree): -421.775768
Heat capacity at 298.15 K (cal/mol K): 33.359
Atomization energy at 0 K (kcal/mol): -1684.3577752731
Atomization energy at 298.15 K (kcal/mol): -1694.0452592151
Atomization enthalpy at 298.15 K (kcal/mol): -1703.528175223
Atomization free energy at 298.15 K (kcal/mol): -1568.8157981211