Molecule SMILES: C#CCC1C2COC12
Rotational constants A, B, C (GHz): 5.49723, 1.22547, 1.19978
Dipole moment mu (Debye): 1.9534
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1033.3464
Zero-point vibrational energy (Hartree): 0.12962
Internal energy at 0 K (Hartree): -346.517516
Internal energy at 298.15 K (Hartree): -346.510074
Enthalpy at 298.15 K (Hartree): -346.50913
Free energy at 298.15 K (Hartree): -346.549651
Heat capacity at 298.15 K (cal/mol K): 27.981
Atomization energy at 0 K (kcal/mol): -1583.4242076411
Atomization energy at 298.15 K (kcal/mol): -1592.97552213
Atomization enthalpy at 298.15 K (kcal/mol): -1601.866069642
Atomization free energy at 298.15 K (kcal/mol): -1476.832391356