Molecule SMILES: CC1COC(O1)C#C
Rotational constants A, B, C (GHz): 4.01643, 1.53596, 1.34824
Dipole moment mu (Debye): 1.5854
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 956.4088
Zero-point vibrational energy (Hartree): 0.129382
Internal energy at 0 K (Hartree): -383.703372
Internal energy at 298.15 K (Hartree): -383.695402
Enthalpy at 298.15 K (Hartree): -383.694458
Free energy at 298.15 K (Hartree): -383.736312
Heat capacity at 298.15 K (cal/mol K): 28.818
Atomization energy at 0 K (kcal/mol): -1563.3746675821
Atomization energy at 298.15 K (kcal/mol): -1572.59402981
Atomization enthalpy at 298.15 K (kcal/mol): -1581.484577322
Atomization free energy at 298.15 K (kcal/mol): -1457.03197237