Molecule SMILES: O=C1OCC11CC1C#C
Rotational constants A, B, C (GHz): 2.77528, 1.38607, 1.10399
Dipole moment mu (Debye): 4.1224
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1096.3325
Zero-point vibrational energy (Hartree): 0.111372
Internal energy at 0 K (Hartree): -420.598537
Internal energy at 298.15 K (Hartree): -420.590455
Enthalpy at 298.15 K (Hartree): -420.589511
Free energy at 298.15 K (Hartree): -420.631475
Heat capacity at 298.15 K (cal/mol K): 29.921
Atomization energy at 0 K (kcal/mol): -1594.0843305331
Atomization energy at 298.15 K (kcal/mol): -1602.345486518
Atomization enthalpy at 298.15 K (kcal/mol): -1610.642410516
Atomization free energy at 298.15 K (kcal/mol): -1491.9842236701